molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_201/PM7_reference

1-Bromo-4-iodobutadiene

201

0

1

BrC=CC=CI

3.1.0

BrC=CC=CI

2024.03.5

C(=CBr)C=CI

20240905

[ "PM7" ]

1-Bromo-4-iodobutadiene H=57.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 53, 35, 6, 6, 6, 6, 1, 1, 1, 1 ]

[ "I", "Br", "C", "C", "C", "C", "H", "H", "H", "H" ]

[ 0, 0, 0, 4.359099864959717, 0, 0, 1.0667999982833862, 0, -1.8133000135421753, 3.539900064468384, -1.6858999729156494, -0.2741999924182892, 2.077399969100952, -0.8251000046730042, -2.0764999389648438, 2.587399959564209, -1.8645999431610107, -1.1849000453948975, 2.120500087738037, -2.848599910736084, -1.326200008392334, 3.93530011177063, -2.4433999061584473, 0.3889999985694885, 2.6061999797821045, -0.7621999979019165, -3.0385000705718994, 0.6944000124931335, 0.7584999799728394, -2.4911000728607178 ]

[ 1, 3, 1, 2, 4, 1, 3, 10, 1, 3, 5, 2, 4, 6, 2, 4, 8, 1, 5, 9, 1, 5, 6, 1, 6, 7, 1 ]

240.1616

null

PW91D

kJ/mol

null

193.016288

kJ/mol

MOPAC_202/PM7_reference

1-Bromo-dodecane

202

0

1

CCCCCCCCCCCCBr

3.1.0

CCCCCCCCCCCCBr

2024.03.5

CCCCCCCCCCCCBr

20240905

[ "PM7" ]

1-Bromo-dodecane H=-64.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 35, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "Br", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.529099941253662, 0, 0, 2.0745999813079834, 0, 1.4342999458312988, 3.608599901199341, 0.002899999963119626, 1.434399962425232, 4.149199962615967, -0.00019999999494757503, 2.869999885559082, 5.683300018310547, 0.00559999980032444, 2.8724000453948975, 6.22160005569458, -0.00039999998989515007, 4.308800220489502, 7.7555999755859375, 0.008100000210106373, 4.313300132751465, 8.291899681091309, -0.0007999999797903001, 5.750500202178955, 9.825699806213379, 0.00989999994635582, 5.755000114440918, 10.358400344848633, -0.0019000000320374966, 7.196300029754639, -0.40049999952316284, -0.8824999928474426, 0.5109999775886536, -0.400299996137619, 0.8848999738693237, 0.5069000124931335, -0.39660000801086426, -0.002300000051036477, -1.0211999416351318, 1.906999945640564, -0.882099986076355, -0.5501999855041504, 1.906599998474121, 0.8831999897956848, -0.5489000082015991, 1.6927000284194946, 0.8808000087738037, 1.9830000400543213, 1.6964999437332153, -0.8835999965667725, 1.9815000295639038, 3.9890999794006348, -0.8769000172615051, 0.8830000162124634, 3.9853999614715576, 0.8881999850273132, 0.88919997215271, 3.765399932861328, 0.8787999749183655, 3.4205000400543213, 3.7725000381469727, -0.8863999843597412, 3.4138998985290527, 6.066100120544434, -0.8718000054359436, 2.3189001083374023, 6.059000015258789, 0.8932999968528748, 2.3301000595092773, 5.83519983291626, 0.8762999773025513, 4.861199855804443, 5.845600128173828, -0.8888999819755554, 4.849699974060059, 8.140399932861328, -0.8672999739646912, 3.757699966430664, 8.13010025024414, 0.8978000283241272, 3.7734999656677246, 7.9028000831604, 0.8741999864578247, 6.304299831390381, 7.915800094604492, -0.8913000226020813, 6.28849983215332, 10.210399627685547, -0.8644000291824341, 5.197199821472168, 10.197600364685059, 0.9024999737739563, 5.21750020980835, 11.876899719238281, 0.009700000286102295, 7.178899765014648, 12.585399627685547, -0.008899999782443047, 9.009300231933594, 9.971799850463867, -0.8930000066757202, 7.7307000160217285, 9.959500312805176, 0.8720999956130981, 7.74970006942749, 12.28279972076416, 0.9144999980926514, 6.701300144195557, 12.295599937438965, -0.8766000270843506, 6.677800178527832 ]

[ 1, 14, 1, 1, 2, 1, 1, 13, 1, 1, 12, 1, 2, 15, 1, 2, 16, 1, 2, 3, 1, 3, 4, 1, 3, 18, 1, 3, 17, 1, 4, 19, 1, 4, 20, 1, 4, 5, 1, 5, 6, 1, 5, 22, 1, 5, 21, 1, 6, 23, 1, 6, 24, 1, 6, 7, 1, 7, 8, 1, 7, 26, 1, 7, 25, 1, 8, 27, 1, 8, 28, 1, 8, 9, 1, 9, 10, 1, 9, 30, 1, 9, 29, 1, 10, 31, 1, 10, 32, 1, 10, 11, 1, 11, 33, 1, 11, 35, 1, 11, 36, 1, 33, 38, 1, 33, 37, 1, 33, 34, 1 ]

-269.868

null

NIST

kJ/mol

null

-271.240352

kJ/mol

MOPAC_203/PM7_reference

1-Bromo-hexadecane

203

0

1

CCCCCCCCCCCCCCCCBr

3.1.0

CCCCCCCCCCCCCCCCBr

2024.03.5

CCCCCCCCCCCCCCCCBr

20240905

[ "PM7" ]

1-Bromo-hexadecane H=-83.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 35, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.529099941253662, 0, 0, 2.0743000507354736, 0, 1.4342999458312988, 3.608299970626831, 0.00139999995008111, 1.4355000257492065, 4.147500038146973, -0.0003000000142492354, 2.8715999126434326, 5.681600093841553, 0.0027000000700354576, 2.8763999938964844, 6.217400074005127, -0.0007999999797903001, 4.313700199127197, 7.751500129699707, 0.003599999938160181, 4.321800231933594, 8.284500122070312, -0.0017999999690800905, 5.760200023651123, 9.818499565124512, 0.004100000020116568, 5.770899772644043, 10.349300384521484, -0.0032999999821186066, 7.210000038146973, 11.883199691772461, 0.0038999998942017555, 7.222599983215332, 12.411999702453613, -0.005799999926239252, 8.662599563598633, 13.945699691772461, 0.00279999990016222, 8.675000190734863, 14.47089958190918, -0.009499999694526196, 10.119099617004395, 15.989500045776367, 0.0013000000035390258, 10.109399795532227, 16.688800811767578, -0.01600000075995922, 11.943300247192383, -0.40049999952316284, -0.8824999928474426, 0.5110999941825867, -0.400299996137619, 0.8849999904632568, 0.5067999958992004, -0.39660000801086426, -0.002400000113993883, -1.0211000442504883, 1.907099962234497, -0.882099986076355, -0.5501999855041504, 1.906599998474121, 0.8830999732017517, -0.5490000247955322, 1.6930999755859375, 0.8813999891281128, 1.982699990272522, 1.695199966430664, -0.8830000162124634, 1.9817999601364136, 3.9883999824523926, -0.8792999982833862, 0.8855000138282776, 3.9863998889923096, 0.8858000040054321, 0.8896999955177307, 3.7648000717163086, 0.8802000284194946, 3.420300006866455, 3.7685999870300293, -0.8849999904632568, 3.416599988937378, 6.063799858093262, -0.876800000667572, 2.325700044631958, 6.059899806976318, 0.8884000182151794, 2.3327999114990234, 5.832699775695801, 0.8784000277519226, 4.863100051879883, 5.8383002281188965, -0.8867999911308289, 4.856500148773193, 8.135700225830078, -0.8747000098228455, 3.7706000804901123, 8.130200386047363, 0.8903999924659729, 3.7802999019622803, 7.897799968719482, 0.8762999773025513, 6.310200214385986, 7.905099868774414, -0.8888999819755554, 6.30079984664917, 10.204299926757812, -0.8727999925613403, 5.218599796295166, 10.197099685668945, 0.8921999931335449, 5.231400012969971, 9.960700035095215, 0.8734999895095825, 7.760900020599365, 9.969599723815918, -0.8917999863624573, 7.748499870300293, 12.270000457763672, -0.8716999888420105, 6.668799877166748, 12.261300086975098, 0.8934999704360962, 6.685100078582764, 12.021200180053711, 0.8695999979972839, 9.214400291442871, 12.031800270080566, -0.8959000110626221, 9.19849967956543, 14.332099914550781, -0.8722000122070312, 8.119400024414062, 14.321599960327148, 0.8948000073432922, 8.139399528503418, 14.068900108337402, 0.8640999794006348, 10.670700073242188, 14.081899642944336, -0.9010000228881836, 10.651100158691406, 16.41119956970215, -0.8849999904632568, 9.611200332641602, 16.397499084472656, 0.906000018119812, 9.633099555969238 ]

[ 1, 20, 1, 1, 2, 1, 1, 19, 1, 1, 18, 1, 2, 21, 1, 2, 22, 1, 2, 3, 1, 3, 4, 1, 3, 24, 1, 3, 23, 1, 4, 25, 1, 4, 26, 1, 4, 5, 1, 5, 6, 1, 5, 28, 1, 5, 27, 1, 6, 29, 1, 6, 30, 1, 6, 7, 1, 7, 8, 1, 7, 32, 1, 7, 31, 1, 8, 33, 1, 8, 34, 1, 8, 9, 1, 9, 10, 1, 9, 36, 1, 9, 35, 1, 10, 37, 1, 10, 38, 1, 10, 11, 1, 11, 12, 1, 11, 40, 1, 11, 39, 1, 12, 41, 1, 12, 42, 1, 12, 13, 1, 13, 14, 1, 13, 44, 1, 13, 43, 1, 14, 45, 1, 14, 46, 1, 14, 15, 1, 15, 16, 1, 15, 48, 1, 15, 47, 1, 16, 49, 1, 16, 50, 1, 16, 17, 1 ]

-350.2008

null

NIST

kJ/mol

null

-356.631608

kJ/mol

MOPAC_204/PM7_reference

1-Bromonaphthalene

204

0

1

Brc1cccc2c1cccc2

3.1.0

Brc1cccc2ccccc12

2024.03.5

C1=CC2=C(C=C1)C(=CC=C2)Br

20240905

[ "PM7" ]

1-Bromonaphthalene H=41.66 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 35, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Br", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4164999723434448, 0, 0, -0.6801999807357788, 0, -1.248900055885315, 0.01979999989271164, 0.00009999999747378752, -2.428299903869629, 2.118799924850464, -0.00009999999747378752, -1.2367000579833984, 1.4359999895095825, 0.0003000000142492354, -2.4247000217437744, -0.6495000123977661, 0.00009999999747378752, 1.2628999948501587, 0.03880000114440918, 0.00019999999494757503, 2.4458000659942627, 2.1275999546051025, 0.00019999999494757503, 1.232300043106079, 1.4556000232696533, 0.0003000000142492354, 2.426100015640259, -2.5494000911712646, -0.00009999999747378752, 1.3614000082015991, -1.7699999809265137, 0, -1.271299958229065, -0.503600001335144, 0.00009999999747378752, -3.3838000297546387, 3.20770001411438, -0.00019999999494757503, -1.2182999849319458, 1.9663000106811523, 0.00039999998989515007, -3.375699996948242, -0.46720001101493835, 0.0003000000142492354, 3.4123001098632812, 3.2170000076293945, 0.00009999999747378752, 1.2057000398635864, 1.992900013923645, 0.00039999998989515007, 3.373699903488159 ]

[ 1, 3, 1, 1, 2, 2, 1, 7, 1, 2, 5, 1, 2, 9, 1, 3, 4, 2, 3, 12, 1, 4, 13, 1, 4, 6, 1, 5, 6, 2, 5, 14, 1, 6, 15, 1, 7, 11, 1, 7, 8, 2, 8, 10, 1, 8, 16, 1, 9, 17, 1, 9, 10, 2, 10, 18, 1 ]

174.30544

null

NIST

kJ/mol

null

185.07924

kJ/mol

MOPAC_205/PM7_reference

1-Bromopropane

205

0

1

CCCBr

3.1.0

CCCBr

2024.03.5

CCCBr

20240905

[ "PM7" ]

1-Bromopropane H=-20.5 HR=C&P1970 I=10.18 IR=LLNBS82 D=2.18 DR=NLM1967

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 1, 1, 1, 35, 1, 1, 1, 1 ]

[ "C", "C", "C", "H", "H", "H", "Br", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5292999744415283, 0, 0, -0.515500009059906, 0, -1.4292000532150269, -0.37450000643730164, 0.8824999928474426, 0.5584999918937683, -0.37439998984336853, -0.8827000260353088, 0.5583000183105469, 1.9212000370025635, 0.0008999999845400453, 1.0247999429702759, -2.4774999618530273, 0.0010000000474974513, -1.4581999778747559, 1.9361000061035156, -0.8852999806404114, -0.5023000240325928, 1.9362000226974487, 0.8841999769210815, -0.5041000247001648, -0.20010000467300415, -0.8960000276565552, -1.9845999479293823, -0.19910000264644623, 0.8952999711036682, -1.985200047492981 ]

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 9, 1, 2, 8, 1, 2, 6, 1, 3, 11, 1, 3, 10, 1, 3, 7, 1 ]

-85.772

null

C&P1970

kJ/mol

10.18

null

LLNBS82

eV

null

2.18

NLM1967

D

-79.751224

kJ/mol

MOPAC_206/PM7_reference

1-Butene

206

0

1

CCC=C

3.1.0

C=CCC

2024.03.5

CCC=C

20240905

[ "SYMMETRY", "PM7" ]

1-Butene HR=C&P1970 H=-0.20,0.13 I=9.7 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3335000276565552, 0, 0, 2.142199993133545, 1.2581000328063965, 0, 3.645900011062622, 0.9825999736785889, 0, -0.6025999784469604, 0.8928999900817871, 0, -0.5927000045776367, -0.9000999927520752, 0, 1.9048000574111938, -0.9276000261306763, 0, 1.871999979019165, 1.877500057220459, -0.8822000026702881, 1.871999979019165, 1.877500057220459, 0.8822000026702881, 4.219900131225586, 1.9163999557495117, 0, 3.949700117111206, 0.41130000352859497, 0.8845999836921692, 3.949700117111206, 0.41130000352859497, -0.8845999836921692 ]

[ 1, 5, 1, 1, 6, 1, 1, 2, 2, 2, 3, 1, 2, 7, 1, 3, 8, 1, 3, 4, 1, 3, 9, 1, 4, 12, 1, 4, 10, 1, 4, 11, 1 ]

-0.8368

0.5439200000000001

C&P1970

kJ/mol

9.7

null

LLNBS82

eV

null

-1.267752

kJ/mol

MOPAC_207/PM7_reference

1-Butoxy-1-tert-butyldioxy-2-propanol

207

0

1

CCCCOC(C(O)C)OOC(C)(C)C

3.1.0

CCCCOC(OOC(C)(C)C)C(C)O

2024.03.5

CCCCOC(C(C)O)OOC(C)(C)C

20240905

[ "PM7" ]

1-Butoxy-1-tert-butyldioxy-2-propanol H=-161.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 ]

[ 6, 6, 6, 6, 8, 8, 6, 8, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "O", "O", "C", "O", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5283000469207764, 0, 0, -0.5626999735832214, 0, -1.4210000038146973, -0.5705000162124634, -1.1517000198364258, 0.8400999903678894, -0.4925000071525574, 1.1328999996185303, 0.7139999866485596, -0.06970000267028809, 2.2945001125335693, -0.03709999844431877, -0.24210000038146973, 3.3789000511169434, 0.8406000137329102, 0.9934999942779541, 3.7232000827789307, 1.4247000217437744, 1.4108999967575073, 2.8543999195098877, 2.4719998836517334, 2.888700008392334, 3.196199893951416, 2.677299976348877, 3.5044000148773193, 2.271699905395508, 3.7318999767303467, 4.984000205993652, 2.5959999561309814, 3.9374001026153564, -0.5856000185012817, 4.592299938201904, -0.0738999992609024, 0.49970000982284546, 4.831600189208984, -1.1130000352859497, -0.7526000142097473, 5.717899799346924, 0.7527999877929688, 1.930799961090088, -0.07020000368356705, 1.0161999464035034, 1.9184000492095947, 0.9304999709129333, -0.4350000023841858, 1.931399941444397, -0.8352000117301941, -0.5799999833106995, -0.14669999480247498, 0.826200008392334, -2.0111000537872314, -1.6513999700546265, 0.131400004029274, -1.4114999771118164, -0.33709999918937683, -0.932699978351593, -1.945199966430664, -0.22689999639987946, -1.0972000360488892, 1.8795000314712524, -1.666599988937378, -1.12909996509552, 0.8539999723434448, -0.2581000030040741, -2.1180999279022217, 0.4318000078201294, -1.0078999996185303, 3.1774001121520996, 1.6145000457763672, 0.7997999787330627, 3.071000099182129, 3.364799976348877, 1.2699999809265137, 1.8015999794006348, 2.1684999465942383, 2.994499921798706, 4.256499767303467, 2.97379994392395, 3.427000045776367, 3.1050000190734863, 1.7137000560760498, 2.960099935531616, 2.3715999126434326, 4.690499782562256, 3.390199899673462, 1.2143000364303589, 3.425299882888794, 5.553899765014648, 2.474100112915039, 3.009200096130371, 5.12470006942749, 3.6289000511169434, 4.275700092315674, 5.434500217437744, 1.9392999410629272, 4.689499855041504, -1.5927000045776367, 4.46019983291626, -0.5292999744415283, 0.5404000282287598, 4.015999794006348, -1.8442000150680542, 1.493299961090088, 4.9019999504089355, -0.6492000222206116, 0.3199999928474426, 5.768499851226807, -1.6550999879837036, 0.06279999762773514, 5.8765997886657715, 1.2790000438690186 ]

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 18, 1, 2, 17, 1, 2, 16, 1, 3, 19, 1, 3, 21, 1, 3, 20, 1, 4, 24, 1, 4, 23, 1, 4, 22, 1, 5, 6, 1, 6, 7, 1, 7, 13, 1, 7, 8, 1, 7, 25, 1, 8, 9, 1, 9, 27, 1, 9, 10, 1, 9, 26, 1, 10, 29, 1, 10, 28, 1, 10, 11, 1, 11, 31, 1, 11, 12, 1, 11, 30, 1, 12, 32, 1, 12, 33, 1, 12, 34, 1, 13, 14, 1, 13, 35, 1, 13, 15, 1, 14, 36, 1, 14, 38, 1, 14, 37, 1, 15, 39, 1 ]

-674.8792

null

NIST

kJ/mol

null

-692.288824

kJ/mol

MOPAC_208/PM7_reference

1-Butoxy-3-tert-butyl-2-propanol

208

0

1

CCCCOCC(COC(C)(C)C)O

3.1.0

CCCCOCC(O)COC(C)(C)C

2024.03.5

CCCCOCC(COC(C)(C)C)O

20240905

[ "PM7" ]

1-Butoxy-3-tert-butyl-2-propanol H=-172.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 ]

[ 6, 6, 6, 6, 8, 6, 6, 8, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "O", "C", "C", "O", "C", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5286999940872192, 0, 0, 2.0701000690460205, 0, 1.4325000047683716, 3.6015000343322754, 0.016200000420212746, 1.4244999885559082, 3.949899911880493, 0.00430000014603138, 2.803299903869629, 5.354700088500977, 0.0003000000142492354, 3.020699977874756, 5.478499889373779, 0.031700000166893005, 4.549300193786621, 5.1757001876831055, 1.3252999782562256, 5.041800022125244, 6.938700199127197, -0.2029000073671341, 4.985599994659424, 7.400000095367432, -1.3802000284194946, 4.366600036621094, 7.486299991607666, -2.5655999183654785, 5.1508002281188965, 8.553099632263184, -2.3958001136779785, 6.237599849700928, 6.13070011138916, -2.9460999965667725, 5.7484002113342285, 7.931000232696533, -3.591399908065796, 4.096099853515625, -0.40070000290870667, 0.8852999806404114, 0.5069000124931335, -0.4009000062942505, -0.8817999958992004, 0.5127000212669373, -0.39739999175071716, -0.0031999999191612005, -1.020900011062622, 1.9041999578475952, 0.8841000199317932, -0.550000011920929, 1.9050999879837036, -0.8834999799728394, -0.5501000285148621, 1.6892999410629272, 0.8737000226974487, 1.9952000379562378, 1.708899974822998, -0.8866999745368958, 1.9883999824523926, 4.004899978637695, 0.9276000261306763, 0.9508000016212463, 4.0229997634887695, -0.8762999773025513, 0.9307000041007996, 5.812099933624268, 0.8885999917984009, 2.5546998977661133, 5.802299976348877, -0.9172999858856201, 2.598900079727173, 4.772900104522705, -0.6848000288009644, 5.022200107574463, 4.3404998779296875, 1.642300009727478, 4.638700008392334, 7.030300140380859, -0.21490000188350677, 6.082099914550781, 7.604700088500977, 0.5861999988555908, 4.585000038146973, 9.465700149536133, -1.9575999975204468, 5.815299987792969, 8.217700004577637, -1.738700032234192, 7.04580020904541, 8.819999694824219, -3.3577001094818115, 6.685299873352051, 5.356100082397461, -2.976300001144409, 4.97189998626709, 5.804900169372559, -2.2337000370025635, 6.513500213623047, 6.168799877166748, -3.934999942779541, 6.2164998054504395, 7.192599773406982, -3.6673998832702637, 3.2892000675201416, 8.879199981689453, -3.290299892425537, 3.6347999572753906, 8.062399864196777, -4.582499980926514, 4.536600112915039 ]

[ 1, 17, 1, 1, 2, 1, 1, 15, 1, 1, 16, 1, 2, 19, 1, 2, 18, 1, 2, 3, 1, 3, 4, 1, 3, 21, 1, 3, 20, 1, 4, 23, 1, 4, 22, 1, 4, 5, 1, 5, 6, 1, 6, 24, 1, 6, 25, 1, 6, 7, 1, 7, 9, 1, 7, 26, 1, 7, 8, 1, 8, 27, 1, 9, 10, 1, 9, 29, 1, 9, 28, 1, 10, 11, 1, 11, 14, 1, 11, 13, 1, 11, 12, 1, 12, 30, 1, 12, 32, 1, 12, 31, 1, 13, 33, 1, 13, 35, 1, 13, 34, 1, 14, 36, 1, 14, 37, 1, 14, 38, 1 ]

-722.9952

null

NIST

kJ/mol

null

-730.584976

kJ/mol

MOPAC_209/PM7_reference

1-Butyl iodide

209

0

1

CCCCI

3.1.0

CCCCI

2024.03.5

CCCCI

20240905

[ "PM7" ]

1-Butyl iodide I=9.2 H=-12.0 IR=LLNBS82 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 6, 6, 6, 6, 1, 1, 53, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "H", "H", "I", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5276999473571777, 0, 0, 2.067699909210205, 1.4401999711990356, 0, 3.5899999141693115, 1.4104000329971313, 0.0007999999797903001, 3.9862000942230225, 0.9045000076293945, -0.8938999772071838, 3.9855000972747803, 0.9024999737739563, 0.894599974155426, 4.447999954223633, 3.4007999897003174, 0.003599999938160181, 1.6734999418258667, 1.9818999767303467, -0.8826000094413757, 1.6740000247955322, 1.9818999767303467, 0.8827000260353088, 1.9062999486923218, -0.5493999719619751, -0.8830000162124634, 1.9048000574111938, -0.5491999983787537, 0.8838000297546387, -0.4034999907016754, 0.5083000063896179, 0.8833000063896179, -0.4032999873161316, 0.5056999921798706, -0.8848000168800354, -0.39579999446868896, -1.0224000215530396, 0.00139999995008111 ]

[ 1, 13, 1, 1, 2, 1, 1, 14, 1, 1, 12, 1, 2, 10, 1, 2, 3, 1, 2, 11, 1, 3, 8, 1, 3, 4, 1, 3, 9, 1, 4, 5, 1, 4, 7, 1, 4, 6, 1 ]

-50.208

null

C&P1970

kJ/mol

9.2

null

LLNBS82

eV

null

-49.910936

kJ/mol

MOPAC_210/PM7_reference

1-Butyne

210

0

1

CCC#C

3.1.0

C#CCC

2024.03.5

CCC#C

20240905

[ "SYMMETRY", "PM7" ]

1-Butyne HR=C&P1970 H=39.5 I=10.2 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.2103999853134155, 0, 0, 2.645699977874756, 0, 0, 3.196000099182129, 1.4315999746322632, 0, -1.0256999731063843, 0, 0, 3.036400079727173, -0.5559999942779541, 0.8855999708175659, 3.036400079727173, -0.5559999942779541, -0.8855999708175659, 4.291200160980225, 1.4356000423431396, 0, 2.8594000339508057, 1.9873000383377075, -0.8834999799728394, 2.8594000339508057, 1.9873000383377075, 0.8834999799728394 ]

[ 1, 5, 1, 1, 2, 3, 2, 3, 1, 3, 7, 1, 3, 4, 1, 3, 6, 1, 4, 9, 1, 4, 8, 1, 4, 10, 1 ]

165.268

null

C&P1970

kJ/mol

10.2

null

LLNBS82

eV

null

174.338912

kJ/mol

MOPAC_211/PM7_reference

1-Butynl benzene

211

0

1

CCC#Cc1ccccc1

3.1.0

CCC#Cc1ccccc1

2024.03.5

CCC#CC1=CC=CC=C1

20240905

[ "PM7" ]

1-Butynl benzene H=59.42 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4014999866485596, 0, 0, 2.094399929046631, 0, 1.2070000171661377, 1.3981000185012817, -0.00019999999494757503, 2.414799928665161, 0.003800000064074993, -0.0003000000142492354, 2.41729998588562, -0.6978999972343445, -0.00039999998989515007, 1.215399980545044, -0.7031000256538391, 0.0005000000237487257, -1.2182999849319458, -1.30840003490448, 0.0005000000237487257, -2.27020001411438, -2.018399953842163, -0.00039999998989515007, -3.514699935913086, -1.0444999933242798, -0.0013000000035390258, -4.699999809265137, 1.9402999877929688, 0.00019999999494757503, -0.9453999996185303, 3.1826999187469482, 0.00009999999747378752, 1.2067999839782715, 1.9428999423980713, -0.00009999999747378752, 3.356300115585327, -0.5382000207901001, -0.0005000000237487257, 3.3610000610351562, -1.7861000299453735, -0.00039999998989515007, 1.211899995803833, -2.6937999725341797, 0.8865000009536743, -3.580199956893921, -2.694200038909912, -0.8870000243186951, -3.578900098800659, -1.580899953842163, -0.0034000000450760126, -5.654399871826172, -0.3937999904155731, -0.8840000033378601, -4.679299831390381, -0.39590001106262207, 0.8830000162124634, -4.68209981918335 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 11, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 13, 1, 5, 6, 2, 5, 14, 1, 6, 15, 1, 7, 8, 3, 8, 9, 1, 9, 10, 1, 9, 16, 1, 9, 17, 1, 10, 18, 1, 10, 20, 1, 10, 19, 1 ]

248.61328

null

NIST

kJ/mol

null

265.240496

kJ/mol

MOPAC_212/PM7_reference

1-Chloro-2-methylpropane

212

0

1

ClCC(C)C

3.1.0

CC(C)CCl

2024.03.5

CC(C)CCl

20240905

[ "PM7" ]

1-Chloro-2-methylpropane H=-38.1 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 1, 6, 6, 6, 6, 1, 1, 1, 1, 1, 17, 1, 1, 1 ]

[ "H", "C", "C", "C", "C", "H", "H", "H", "H", "H", "Cl", "H", "H", "H" ]

[ 0, 0, 0, 1.1195000410079956, 0, 0, 1.6089999675750732, 0, 1.4508999586105347, 1.6341999769210815, -1.2258000373840332, -0.7487999796867371, 1.6087000370025635, 1.2595000267028809, -0.7267000079154968, 2.7026000022888184, 0.0066999997943639755, 1.5113999843597412, 1.2447999715805054, 0.8816999793052673, 1.9907000064849854, 1.2542999982833862, -0.8813999891281128, 1.9996000528335571, 1.4128999710083008, -1.1890000104904175, -1.8270000219345093, 2.712399959564209, -1.3952000141143799, -0.6022999882698059, 0.8119999766349792, -2.683500051498413, -0.12680000066757202, 2.702500104904175, 1.3056999444961548, -0.7659000158309937, 1.233199954032898, 1.3062000274658203, -1.7546000480651855, 1.2647000551223755, 2.166100025177002, -0.21459999680519104 ]

[ 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1, 3, 6, 1, 3, 7, 1, 3, 8, 1, 4, 9, 1, 4, 10, 1, 4, 11, 1, 5, 13, 1, 5, 12, 1, 5, 14, 1 ]

-159.4104

null

WHSMC03

kJ/mol

null

-154.84984

kJ/mol

MOPAC_213/PM7_reference

1-Chloro-4-ethylbenzene

213

0

1

CCc1ccc(cc1)Cl

3.1.0

CCc1ccc(Cl)cc1

2024.03.5

CCC1=CC=C(C=C1)Cl

20240905

[ "PM7" ]

1-Chloro-4-ethylbenzene H=-0.9 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 17, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "Cl", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3955999612808228, 0, 0, 2.1041998863220215, 0, 1.201799988746643, 1.3903000354766846, 0.0005000000237487257, 2.3903000354766846, 0.0012000000569969416, 0.00139999995008111, 2.427500009536743, -0.690500020980835, 0.001500000013038516, 1.2208000421524048, -0.8151999711990356, -0.00039999998989515007, -1.2587000131607056, -0.006000000052154064, 0.0007999999797903001, -2.5541000366210938, 2.2518999576568604, 0, 3.8698999881744385, 1.948199987411499, -0.0003000000142492354, -0.9383999705314636, 3.1939001083374023, -0.00039999998989515007, 1.1957000494003296, -0.5382999777793884, 0.0020000000949949026, 3.3742001056671143, -1.7795000076293945, 0.002199999988079071, 1.226199984550476, -1.490399956703186, -0.8852999806404114, -1.2523000240325928, -1.4914000034332275, 0.883899986743927, -1.2518999576568604, 0.6333000063896179, 0.8884999752044678, -2.6308000087738037, 0.6342999935150146, -0.8859999775886536, -2.631999969482422, -0.6671000123023987, 0.0010000000474974513, -3.4291999340057373 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 11, 1, 3, 4, 2, 4, 5, 1, 4, 9, 1, 5, 6, 2, 5, 12, 1, 6, 13, 1, 7, 8, 1, 7, 14, 1, 7, 15, 1, 8, 18, 1, 8, 17, 1, 8, 16, 1 ]

-3.7656

null

WHSMC03

kJ/mol

null

-1.313776

kJ/mol

MOPAC_214/PM7_reference

1-Chloro-4-iodobutadiene

214

0

1

ClC=CC=CI

3.1.0

ClC=CC=CI

2024.03.5

C(=CCl)C=CI

20240905

[ "PM7" ]

1-Chloro-4-iodobutadiene H=44.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 17, 53, 6, 6, 1, 1, 1, 1, 6, 6 ]

[ "Cl", "I", "C", "C", "H", "H", "H", "H", "C", "C" ]

[ 0, 0, 0, 3.732300043106079, 0, 0, 2.819999933242798, 0, 1.8955999612808228, 0.40560001134872437, -1.6140999794006348, 0.40299999713897705, 1.5011999607086182, -2.8889999389648438, 1.690999984741211, -0.08049999922513962, -2.3366000652313232, -0.2387000024318695, 1.4148999452590942, -0.7746000289916992, 3.2627999782562256, 3.249000072479248, 0.7551000118255615, 2.5434000492095947, 1.2346999645233154, -1.8622000217437744, 1.4138000011444092, 1.839900016784668, -0.8289999961853027, 2.250200033187866 ]

[ 1, 4, 1, 2, 3, 1, 3, 10, 2, 3, 8, 1, 4, 6, 1, 4, 9, 2, 5, 9, 1, 7, 10, 1, 9, 10, 1 ]

185.7696

null

PW91D

kJ/mol

null

135.118096

kJ/mol

MOPAC_215/PM7_reference

1-Chloronaphthalene

215

0

1

Clc1cccc2c1cccc2

3.1.0

Clc1cccc2ccccc12

2024.03.5

C1=CC2=C(C=C1)C(=CC=C2)Cl

20240905

[ "PM7" ]

1-Chloronaphthalene H=27.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 17, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Cl", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.371500015258789, 0, 0, 2.0896999835968018, 0, 1.2214000225067139, 1.4198999404907227, -0.00019999999494757503, 2.4172000885009766, -0.0020000000949949026, -0.0005000000237487257, 2.4463000297546387, -0.7184000015258789, 0, 1.226099967956543, -2.1342999935150146, 0.00009999999747378752, 1.3085999488830566, -2.8157999515533447, -0.00009999999747378752, 2.4941000938415527, -2.079900026321411, -0.0005000000237487257, 3.7049999237060547, -0.7092000246047974, -0.0006000000284984708, 3.6814000606536865, -3.045599937438965, 0.00019999999494757503, -0.14069999754428864, -0.5468999743461609, 0.00009999999747378752, -0.9434999823570251, 1.926800012588501, -0.00009999999747378752, -0.9370999932289124, 3.178499937057495, 0.00009999999747378752, 1.190999984741211, 1.961400032043457, -0.00019999999494757503, 3.361799955368042, -3.9052999019622803, -0.00009999999747378752, 2.533600091934204, -2.6240999698638916, -0.0006000000284984708, 4.648900032043457, -0.13660000264644623, -0.00039999998989515007, 4.608399868011475 ]

[ 1, 12, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 14, 1, 3, 4, 2, 4, 5, 1, 4, 15, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 11, 1, 7, 8, 2, 8, 16, 1, 8, 9, 1, 9, 10, 2, 9, 17, 1, 10, 18, 1 ]

115.06

null

NIST

kJ/mol

null

125.022104

kJ/mol

MOPAC_216/PM7_reference

1-Chloropentane

216

0

1

CCCCCCl

3.1.0

CCCCCCl

2024.03.5

CCCCCCl

20240905

[ "PM7" ]

1-Chloropentane H=-41.8 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 17, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cl", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.7855000495910645, 0, 0, 2.2678000926971436, 0, 1.4392000436782837, 3.8017001152038574, 0, 1.4772000312805176, 4.304500102996826, -0.0017000000225380063, 2.9272000789642334, 5.832099914550781, -0.0010999999940395355, 2.9711999893188477, 2.0924999713897705, -0.8998000025749207, -0.5554999709129333, 2.0922999382019043, 0.9000999927520752, -0.5552999973297119, 1.8740999698638916, 0.8812000155448914, 1.9864000082015991, 1.8752000331878662, -0.8824999928474426, 1.9854999780654907, 4.198599815368652, -0.8819000124931335, 0.9398000240325928, 4.198200225830078, 0.8842999935150146, 0.9431999921798706, 3.9093000888824463, 0.8798999786376953, 3.466900110244751, 3.9110000133514404, -0.885699987411499, 3.464400053024292, 6.249199867248535, -0.8833000063896179, 2.4728000164031982, 6.2480998039245605, 0.8845999836921692, 2.478300094604492, 6.198800086975098, -0.004000000189989805, 4.0040998458862305 ]

[ 1, 2, 1, 2, 7, 1, 2, 8, 1, 2, 3, 1, 3, 4, 1, 3, 10, 1, 3, 9, 1, 4, 11, 1, 4, 12, 1, 4, 5, 1, 5, 6, 1, 5, 14, 1, 5, 13, 1, 6, 15, 1, 6, 16, 1, 6, 17, 1 ]

-174.8912

null

WHSMC03

kJ/mol

null

-170.242776

kJ/mol

MOPAC_217/PM7_reference

1-Chloropropane

217

0

1

CCCCl

3.1.0

CCCCl

2024.03.5

CCCCl

20240905

[ "PM7" ]

1-Chloropropane H=-31.6 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 17, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "Cl", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5285999774932861, 0, 0, 2.0436999797821045, 0, 1.4284000396728516, 3.828399896621704, -0.002199999988079071, 1.396399974822998, -0.4065000116825104, -0.8837000131607056, 0.5055000185966492, -0.40630000829696655, 0.8863999843597412, 0.5006999969482422, -0.39340001344680786, -0.0026000000070780516, -1.0240999460220337, 1.9074000120162964, -0.8820000290870667, -0.5566999912261963, 1.9076999425888062, 0.8826000094413757, -0.5554999709129333, 1.746399998664856, 0.899399995803833, 1.9907000064849854, 1.7431000471115112, -0.8985999822616577, 1.9905999898910522 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 5, 1, 2, 8, 1, 2, 9, 1, 2, 3, 1, 3, 4, 1, 3, 11, 1, 3, 10, 1 ]

-132.2144

null

WHSMC03

kJ/mol

null

-128.28144

kJ/mol

MOPAC_218/PM7_reference

1-Cyclohexenecarbonitrile

218

0

1

N#CC1=CCCCC1

3.1.0

N#CC1=CCCCC1

2024.03.5

C1CCC(=CC1)C#N

20240905

[ "PM7" ]

1-Cyclohexenecarbonitrile H=24.27 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H" ]

[ 0, 0, 0, 1.4989999532699585, 0, 0, 1.3329999446868896, 0, 2.5088000297546387, -0.16169999539852142, -0.35109999775886536, 2.4593000411987305, -0.7483999729156494, -0.1429000049829483, 1.1054999828338623, -0.6043000221252441, 0.1850000023841858, -1.2736999988555908, -1.0879000425338745, 0.33489999175071716, -2.315200090408325, 1.864400029182434, 1.0424000024795532, -0.12610000371932983, 1.8907999992370605, -0.5626000165939331, -0.8726999759674072, 1.461300015449524, 1.0993000268936157, 2.52239990234375, 1.7785999774932861, -0.3716999888420105, 3.449199914932251, -0.7127000093460083, 0.24300000071525574, 3.2177000045776367, -0.3082999885082245, -1.4139000177383423, 2.756999969482422, -1.8387000560760498, -0.13009999692440033, 1.0658999681472778, 2.058199882507324, -0.597000002861023, 1.298799991607666, 3.1452999114990234, -0.40880000591278076, 1.3657000064849854, 1.9395999908447266, -1.69760000705719, 1.2905999422073364 ]

[ 1, 6, 1, 1, 2, 1, 1, 5, 2, 2, 9, 1, 2, 8, 1, 2, 15, 1, 3, 15, 1, 3, 4, 1, 3, 10, 1, 3, 11, 1, 4, 5, 1, 4, 13, 1, 4, 12, 1, 5, 14, 1, 6, 7, 3, 15, 17, 1, 15, 16, 1 ]

101.54568

null

NIST

kJ/mol

null

105.03932

kJ/mol

MOPAC_219/PM7_reference

1-Cyclopentenecarbonitrile

219

0

1

N#CC1=CCCC1

3.1.0

N#CC1=CCCC1

2024.03.5

C1CC=C(C1)C#N

20240905

[ "PM7" ]

1-Cyclopentenecarbonitrile H=37.38 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.551300048828125, 0, 0, 1.9408999681472778, 0, 1.4474999904632568, 0.864300012588501, 0, 2.253000020980835, -0.43369999527931213, 0.0003000000142492354, 1.4880000352859497, 0.8621000051498413, 0, 3.663599967956543, 0.8536999821662903, 0, 4.821800231933594, -0.3952000141143799, -0.8820000290870667, -0.5266000032424927, -0.3950999975204468, 0.8819000124931335, -0.5267999768257141, 1.9562000036239624, 0.8837000131607056, -0.526199996471405, 1.9569000005722046, -0.8827000260353088, -0.5270000100135803, 2.977799892425537, -0.00009999999747378752, 1.7395999431610107, -1.0492000579833984, -0.8833000063896179, 1.7338999509811401, -1.0480999946594238, 0.8848999738693237, 1.7333999872207642 ]

[ 1, 9, 1, 1, 8, 1, 1, 2, 1, 1, 5, 1, 2, 11, 1, 2, 10, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 6, 1, 5, 14, 1, 5, 13, 1, 6, 7, 3 ]

156.39792

null

NIST

kJ/mol

null

143.745504

kJ/mol

MOPAC_220/PM7_reference

1-Decene

220

0

1

CCCCCCCCC=C

3.1.0

C=CCCCCCCCC

2024.03.5

CCCCCCCCC=C

20240905

[ "PM7" ]

1-Decene H=-29.78 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5290000438690186, 0, 0, 2.07669997215271, 0, 1.433500051498413, 3.610599994659424, -0.00009999999747378752, 1.4291000366210938, 4.157299995422363, -0.0012000000569969416, 2.8624000549316406, 5.691400051116943, -0.0017000000225380063, 2.8564000129699707, 6.23769998550415, -0.0038999998942017555, 4.28980016708374, 7.772600173950195, -0.004699999932199717, 4.285399913787842, 8.337699890136719, -0.008500000461935997, 5.670100212097168, 9.649100303649902, -0.009399999864399433, 5.910299777984619, -0.400299996137619, 0.8847000002861023, 0.5072000026702881, -0.40049999952316284, -0.8827000260353088, 0.5105999708175659, -0.39649999141693115, -0.0019000000320374966, -1.0211999416351318, 1.9063999652862549, -0.8822000026702881, -0.5504999756813049, 1.9061000347137451, 0.8830999732017517, -0.5494999885559082, 1.6971999406814575, -0.881600022315979, 1.9824999570846558, 1.698199987411499, 0.8826000094413757, 1.9817999601364136, 3.987299919128418, -0.8819000124931335, 0.8780999779701233, 3.9872000217437744, 0.8831999897956848, 0.8804000020027161, 3.778599977493286, -0.8837000131607056, 3.4110000133514404, 3.7799999713897705, 0.881600022315979, 3.4114999771118164, 6.066999912261963, -0.8833000063896179, 2.3043999671936035, 6.067200183868408, 0.8822000026702881, 2.308000087738037, 5.859499931335449, -0.8876000046730042, 4.837299823760986, 5.861199855804443, 0.8794000148773193, 4.839200019836426, 8.145999908447266, -0.8851000070571899, 3.7211999893188477, 8.146900177001953, 0.8788999915122986, 3.726799964904785, 7.6082000732421875, -0.010599999688565731, 6.479000091552734, 10.401900291442871, -0.007499999832361937, 5.139200210571289, 10.071800231933594, -0.012199999764561653, 6.901800155639648 ]

[ 1, 13, 1, 1, 2, 1, 1, 11, 1, 1, 12, 1, 2, 14, 1, 2, 15, 1, 2, 3, 1, 3, 4, 1, 3, 17, 1, 3, 16, 1, 4, 18, 1, 4, 19, 1, 4, 5, 1, 5, 6, 1, 5, 20, 1, 5, 21, 1, 6, 22, 1, 6, 23, 1, 6, 7, 1, 7, 8, 1, 7, 24, 1, 7, 25, 1, 8, 26, 1, 8, 27, 1, 8, 9, 1, 9, 10, 2, 9, 28, 1, 10, 29, 1, 10, 30, 1 ]

-124.59952

null

NIST

kJ/mol

null

-129.105688

kJ/mol

MOPAC_221/PM7_reference

1-Ethyl cyclopentene

221

0

1

CCC1=CCCC1

3.1.0

CCC1=CCCC1

2024.03.5

CCC1=CCCC1

20240905

[ "PM7" ]

1-Ethyl cyclopentene H=-5.98 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 6, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.5020999908447266, 0, 0, 1.9005999565124512, 0, 1.4993000030517578, 0.5706999897956848, 0.00139999995008111, 2.2946999073028564, -0.5087000131607056, 0.0010000000474974513, 1.239799976348877, -0.5358999967575073, -0.0006000000284984708, -0.929099977016449, 1.903499960899353, 0.883899986743927, -0.5242999792098999, 1.9036999940872192, -0.883899986743927, -0.5241000056266785, 2.509200096130371, 0.8820000290870667, 1.7457000017166138, 0.49149999022483826, -0.8819000124931335, 2.949700117111206, -1.9305000305175781, 0.0013000000035390258, 1.6691999435424805, 0.4925000071525574, 0.8859999775886536, 2.947999954223633, 2.5076000690460205, -0.8830000162124634, 1.7460999488830566, -2.120699882507324, 0.8828999996185303, 2.3203001022338867, -2.123500108718872, -0.885200023651123, 2.3125998973846436, -2.915600061416626, 0.008999999612569809, 0.49970000982284546, -2.7841999530792236, -0.8734999895095825, -0.13750000298023224, -2.7783000469207764, 0.8955000042915344, -0.13050000369548798, -3.9521000385284424, 0.011099999770522118, 0.8543999791145325 ]

[ 1, 6, 1, 1, 2, 1, 1, 5, 2, 2, 7, 1, 2, 8, 1, 2, 3, 1, 3, 9, 1, 3, 13, 1, 3, 4, 1, 4, 5, 1, 4, 12, 1, 4, 10, 1, 5, 11, 1, 11, 16, 1, 11, 15, 1, 11, 14, 1, 16, 17, 1, 16, 18, 1, 16, 19, 1 ]

-25.02032

null

NIST

kJ/mol

null

-37.513744

kJ/mol

MOPAC_222/PM7_reference

1-Fluoro-3-(trifluoro-methyl)benzene

222

0

1

Fc1cccc(c1)C(F)(F)F

3.1.0

Fc1cccc(C(F)(F)F)c1

2024.03.5

C1=CC(=CC(=C1)C(F)(F)F)F

20240905

[ "PM7" ]

1-Fluoro-3-(trifluoro-methyl)benzene H=-189.35 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 9, 1, 9, 9, 9 ]

[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "F", "H", "F", "F", "F" ]

[ 0, 0, 0, 1.392799973487854, 0, 0, 2.0875000953674316, 0, 1.211899995803833, 1.4005999565124512, 0.0006000000284984708, 2.422499895095825, 0.005400000140070915, 0.0012000000569969416, 2.385200023651123, -0.7196999788284302, 0.0008999999845400453, 1.1955000162124634, -0.7797999978065491, -0.0005000000237487257, -1.2863999605178833, 1.9598000049591064, -0.0003000000142492354, -0.9327999949455261, 3.1786000728607178, -0.0005000000237487257, 1.2077000141143799, 1.9375, 0.0006000000284984708, 3.3710999488830566, -0.6585999727249146, 0.0020000000949949026, 3.5302999019622803, -1.812000036239624, 0.00139999995008111, 1.205199956893921, -1.5881999731063843, 1.0521999597549438, -1.4155999422073364, -1.5805000066757202, -1.058500051498413, -1.419600009918213, -0.05389999970793724, 0.004399999976158142, -2.4028000831604004 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 8, 1, 2, 3, 1, 3, 9, 1, 3, 4, 2, 4, 5, 1, 4, 10, 1, 5, 6, 2, 5, 11, 1, 6, 12, 1, 7, 15, 1, 7, 14, 1, 7, 13, 1 ]

-792.2404

null

NIST

kJ/mol

null

-767.107112

kJ/mol

MOPAC_223/PM7_reference

1-Fluorononane

223

0

1

CCCCCCCCCF

3.1.0

CCCCCCCCCF

2024.03.5

CCCCCCCCCF

20240905

[ "PM7" ]

1-Fluorononane H=-101.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 9, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5288000106811523, 0, 0, 2.077500104904175, 0, 1.4330999851226807, 3.611299991607666, 0.00009999999747378752, 1.4264999628067017, 4.160900115966797, 0.0003000000142492354, 2.858599901199341, 5.694799900054932, -0.000699999975040555, 2.8482000827789307, 6.246699810028076, -0.0003000000142492354, 4.279799938201904, 7.778800010681152, -0.003100000089034438, 4.264599800109863, 8.315600395202637, -0.0019000000320374966, 5.701000213623047, 9.67609977722168, -0.007400000002235174, 5.661600112915039, -0.40070000290870667, -0.8830999732017517, 0.5098999738693237, -0.40049999952316284, 0.8844000101089478, 0.5077000260353088, -0.39649999141693115, -0.0010999999940395355, -1.021299958229065, 1.9063999652862549, -0.8824999928474426, -0.5501000285148621, 1.9061000347137451, 0.8830999732017517, -0.5493999719619751, 1.6991000175476074, -0.8819000124931335, 1.9823999404907227, 1.6994999647140503, 0.8824999928474426, 1.9816999435424805, 3.987299919128418, -0.8823000192642212, 0.8759999871253967, 3.9869000911712646, 0.8830000162124634, 0.8763999938964844, 3.7832999229431152, -0.881600022315979, 3.408600091934204, 3.7848000526428223, 0.8837000131607056, 3.407399892807007, 6.068699836730957, -0.8835999965667725, 2.296600103378296, 6.069399833679199, 0.8819000124931335, 2.2964999675750732, 5.867000102996826, -0.8824999928474426, 4.82919979095459, 5.870699882507324, 0.8849999904632568, 4.826900005340576, 8.155200004577637, -0.8855000138282776, 3.7109999656677246, 8.15779972076416, 0.8772000074386597, 3.7091000080108643, 7.977799892425537, -0.9031000137329102, 6.262199878692627, 7.985499858856201, 0.9035000205039978, 6.259699821472168 ]

[ 1, 13, 1, 1, 2, 1, 1, 12, 1, 1, 11, 1, 2, 14, 1, 2, 15, 1, 2, 3, 1, 3, 4, 1, 3, 17, 1, 3, 16, 1, 4, 18, 1, 4, 19, 1, 4, 5, 1, 5, 6, 1, 5, 21, 1, 5, 20, 1, 6, 23, 1, 6, 22, 1, 6, 7, 1, 7, 8, 1, 7, 25, 1, 7, 24, 1, 8, 27, 1, 8, 26, 1, 8, 9, 1, 9, 10, 1, 9, 29, 1, 9, 28, 1 ]

-423.4208

null

NIST

kJ/mol

null

-395.546992

kJ/mol

MOPAC_224/PM7_reference

1-H Tetrazole

224

0

1

c1nnn[nH]1

3.1.0

c1nnn[nH]1

2024.03.5

C1=NN=NN1

20240905

[ "PM7" ]

1-H Tetrazole H=76.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 7, 7, 7, 6, 7, 1, 1 ]

[ "N", "N", "N", "C", "N", "H", "H" ]

[ 0, 0, 0, 1.2942999601364136, 0, 0, 1.7067999839782715, 0, 1.3037999868392944, 0.5613999962806702, 0.0010000000474974513, 2.103800058364868, -0.49149999022483826, 0.0010999999940395355, 1.256100058555603, 2.679800033569336, -0.00009999999747378752, 1.5420000553131104, 0.5407999753952026, 0.0015999999595806003, 3.178999900817871 ]

[ 1, 2, 2, 1, 5, 1, 2, 3, 1, 3, 6, 1, 3, 4, 1, 4, 5, 2, 4, 7, 1 ]

320.4944

null

NIST

kJ/mol

null

314.005016

kJ/mol

MOPAC_225/PM7_reference

1-Heptanethiol

225

0

1

CCCCCCCS

3.1.0

CCCCCCCS

2024.03.5

CCCCCCCS

20240905

[ "PM7" ]

1-Heptanethiol H=-35.73 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5286999940872192, 0, 0, 2.077399969100952, 0, 1.4330999851226807, 3.6113998889923096, -0.0027000000700354576, 1.4256999492645264, 4.160200119018555, -0.003100000089034438, 2.8580000400543213, 5.697400093078613, -0.007899999618530273, 2.8440001010894775, 6.230400085449219, -0.00839999970048666, 4.273499965667725, 8.072699546813965, -0.014299999922513962, 4.228899955749512, -0.40070000290870667, 0.8848000168800354, 0.5069000124931335, -0.4007999897003174, -0.8826000094413757, 0.510699987411499, -0.396699994802475, -0.002199999988079071, -1.0211999416351318, 1.906000018119812, 0.8826000094413757, -0.5501999855041504, 1.905900001525879, -0.8830999732017517, -0.5497000217437744, 1.7010999917984009, 0.8831999897956848, 1.9816999435424805, 1.698199987411499, -0.8815000057220459, 1.9825999736785889, 3.9885001182556152, 0.8791999816894531, 0.8747000098228455, 3.9851999282836914, -0.8866999745368958, 0.8755000233650208, 3.786799907684326, 0.8816999793052673, 3.4059998989105225, 3.781599998474121, -0.8851000070571899, 3.407399892807007, 6.064599990844727, 0.875, 2.282399892807007, 6.059100151062012, -0.8938999772071838, 2.2834999561309814, 5.877399921417236, 0.8830999732017517, 4.821800231933594, 5.870500087738037, -0.8955000042915344, 4.824399948120117, 8.326499938964844, -0.01510000042617321, 5.542900085449219 ]

[ 1, 11, 1, 1, 2, 1, 1, 9, 1, 1, 10, 1, 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 4, 1, 3, 14, 1, 3, 15, 1, 4, 16, 1, 4, 17, 1, 4, 5, 1, 5, 6, 1, 5, 18, 1, 5, 19, 1, 6, 20, 1, 6, 21, 1, 6, 7, 1, 7, 8, 1, 7, 22, 1, 7, 23, 1, 8, 24, 1 ]

-149.49432

null

NIST

kJ/mol

null

-150.753704

kJ/mol

MOPAC_226/PM7_reference

1-Heptene

226

0

1

CCCCCC=C

3.1.0

C=CCCCCC

2024.03.5

CCCCCC=C

20240905

[ "PM7" ]

1-Heptene H=-14.89 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5289000272750854, 0, 0, 2.077500104904175, 0, 1.4329999685287476, 3.6110000610351562, -0.002199999988079071, 1.427299976348877, 4.160299777984619, -0.0017999999690800905, 2.8603999614715576, 5.655300140380859, -0.006099999882280827, 2.887500047683716, 6.3531999588012695, -0.004399999976158142, 4.023499965667725, -0.4011000096797943, 0.8844000101089478, 0.5073000192642212, -0.40119999647140503, -0.8828999996185303, 0.5098000168800354, -0.39629998803138733, -0.001500000013038516, -1.021399974822998, 1.905500054359436, -0.8822000026702881, -0.5515999794006348, 1.905400037765503, 0.8830999732017517, -0.5501999855041504, 1.6955000162124634, -0.8809000253677368, 1.982100009918213, 1.6993000507354736, 0.8835999965667725, 1.980299949645996, 3.985100030899048, -0.8862000107765198, 0.8772000074386597, 3.987600088119507, 0.8806999921798706, 0.8770999908447266, 3.7679998874664307, -0.8820000290870667, 3.412600040435791, 3.773699998855591, 0.8823000192642212, 3.410099983215332, 6.145299911499023, -0.010900000110268593, 1.9148000478744507, 5.906799793243408, 0.0003000000142492354, 5.004000186920166, 7.430300235748291, -0.007499999832361937, 4.058899879455566 ]

[ 1, 10, 1, 1, 2, 1, 1, 8, 1, 1, 9, 1, 2, 11, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 3, 14, 1, 3, 13, 1, 4, 16, 1, 4, 15, 1, 4, 5, 1, 5, 6, 1, 5, 18, 1, 5, 17, 1, 6, 19, 1, 6, 7, 2, 7, 21, 1, 7, 20, 1 ]

-62.29976

null

NIST

kJ/mol

null

-65.0612

kJ/mol

MOPAC_227/PM7_reference

1-Hexadecene

227

0

1

CCCCCCCCCCCCCCC=C

3.1.0

C=CCCCCCCCCCCCCCC

2024.03.5

CCCCCCCCCCCCCCC=C

20240905

[ "PM7" ]

1-Hexadecene H=-59.37 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.53410005569458, 0, 0, 2.075500011444092, 0, 1.434999942779541, 3.6101999282836914, 0.00019999999494757503, 1.436900019645691, 4.170499801635742, -0.0017999999690800905, 2.8234000205993652, 5.481299877166748, -0.0007999999797903001, 3.0685999393463135, -0.5425000190734863, 0.0012000000569969416, -1.4347000122070312, -2.0764000415802, -0.0005000000237487257, -1.434499979019165, -2.61929988861084, 0.0017000000225380063, -2.86899995803833, -4.153200149536133, -0.0015999999595806003, -2.8685998916625977, -4.696300029754639, 0.0010999999940395355, -4.303199768066406, -6.230199813842773, -0.0034000000450760126, -4.302599906921387, -6.773399829864502, -0.000699999975040555, -5.737100124359131, -8.30720043182373, -0.005900000222027302, -5.736800193786621, -8.852399826049805, -0.00419999985024333, -7.171199798583984, -10.381099700927734, -0.00930000003427267, -7.174300193786621, -0.3790000081062317, -0.8827999830245972, 0.5476999878883362, -0.37860000133514404, 0.8827000260353088, 0.5483999848365784, 1.9120999574661255, -0.8823999762535095, -0.5490999817848206, 1.9117000102996826, 0.8831999897956848, -0.54830002784729, 1.6964999437332153, -0.8833000063896179, 1.9824999570846558, -0.16279999911785126, -0.8798999786376953, -1.9845000505447388, -0.16500000655651093, 0.8852999806404114, -1.981600046157837, -2.4542999267578125, -0.8842999935150146, -0.8876000046730042, -2.455899953842163, 0.8809999823570251, -0.8849999904632568, -2.238600015640259, -0.8784999847412109, -3.419600009918213, -2.2427000999450684, 0.8866999745368958, -3.414900064468384, -4.530099868774414, -0.8862000107765198, -2.3222999572753906, -4.5335001945495605, 0.8791000247001648, -2.3183999061584473, -4.315000057220459, -0.8784999847412109, -4.854400157928467, -4.320400238037109, 0.8866999745368958, -4.848499774932861, -6.606500148773193, -0.8884999752044678, -3.7565999031066895, -6.611299991607666, 0.876800000667572, -3.7520999908447266, -6.391600131988525, -0.8799999952316284, -6.288300037384033, -6.397799968719482, 0.885200023651123, -6.282199859619141, -8.683899879455566, -0.8903999924659729, -5.190499782562256, -8.689499855041504, 0.8740000128746033, -5.186999797821045, -8.470199584960938, -0.8841000199317932, -7.7221999168396, -8.476400375366211, 0.8815000057220459, -7.717299938201904, -10.779800415039062, -0.8948000073432922, -6.666999816894531, -10.785499572753906, 0.8726000189781189, -6.665299892425537, -10.775799751281738, -0.009600000455975533, -8.196200370788574, 1.6967999935150146, 0.8838000297546387, 1.9819999933242798, 3.986599922180176, -0.8806999921798706, 0.8756999969482422, 3.986299991607666, 0.8831999897956848, 0.8787000179290771, 3.4382998943328857, -0.004100000020116568, 3.6298999786376953, 6.237100124359131, 0.001500000013038516, 2.300100088119507, 5.900100231170654, -0.002199999988079071, 4.0619001388549805 ]

[ 1, 7, 1, 1, 2, 1, 1, 17, 1, 1, 18, 1, 2, 19, 1, 2, 20, 1, 2, 3, 1, 3, 4, 1, 3, 43, 1, 3, 21, 1, 4, 44, 1, 4, 45, 1, 4, 5, 1, 5, 6, 2, 5, 46, 1, 6, 47, 1, 6, 48, 1, 7, 22, 1, 7, 23, 1, 7, 8, 1, 8, 9, 1, 8, 24, 1, 8, 25, 1, 9, 26, 1, 9, 27, 1, 9, 10, 1, 10, 11, 1, 10, 28, 1, 10, 29, 1, 11, 30, 1, 11, 31, 1, 11, 12, 1, 12, 13, 1, 12, 32, 1, 12, 33, 1, 13, 34, 1, 13, 35, 1, 13, 14, 1, 14, 15, 1, 14, 36, 1, 14, 37, 1, 15, 38, 1, 15, 39, 1, 15, 16, 1, 16, 42, 1, 16, 40, 1, 16, 41, 1 ]

-248.40408

null

NIST

kJ/mol

null

-257.194664

kJ/mol

MOPAC_228/PM7_reference

1-Hexene

228

0

1

CCCCC=C

3.1.0

C=CCCCC

2024.03.5

CCCCC=C

20240905

[ "PM7" ]

1-Hexene H=-10.06 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5289000272750854, 0, 0, 2.0759999752044678, 0, 1.4332000017166138, 3.610599994659424, 0.0007999999797903001, 1.4312000274658203, 4.173600196838379, -0.0010000000474974513, 2.8164000511169434, 5.484600067138672, -0.004000000189989805, 3.0589001178741455, -0.40130001306533813, 0.8845000267028809, 0.507099986076355, -0.40139999985694885, -0.8828999996185303, 0.5097000002861023, -0.3962000012397766, -0.001500000013038516, -1.0214999914169312, 1.9052000045776367, 0.8824999928474426, -0.5514000058174133, 1.9053000211715698, -0.8830000162124634, -0.5504999756813049, 1.6952999830245972, 0.8823999762535095, 1.9811999797821045, 1.6971999406814575, -0.8835999965667725, 1.9805999994277954, 3.9844000339508057, 0.8841999769210815, 0.8715000152587891, 3.9858999252319336, -0.8801000118255615, 0.8686000108718872, 3.441999912261963, 0.0005000000237487257, 3.623300075531006, 6.238699913024902, -0.00559999980032444, 2.289400100708008, 5.90500020980835, -0.005100000184029341, 4.051199913024902 ]

[ 1, 9, 1, 1, 2, 1, 1, 7, 1, 1, 8, 1, 2, 10, 1, 2, 11, 1, 2, 3, 1, 3, 4, 1, 3, 13, 1, 3, 12, 1, 4, 15, 1, 4, 14, 1, 4, 5, 1, 5, 6, 2, 5, 16, 1, 6, 17, 1, 6, 18, 1 ]

-42.09104

null

NIST

kJ/mol

null

-43.685144

kJ/mol

MOPAC_229/PM7_reference

1-Iodo-2-propanone

229

0

1

CC(=O)CI

3.1.0

CC(=O)CI

2024.03.5

CC(=O)CI

20240905

[ "PM7" ]

1-Iodo-2-propanone H=-31.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 6, 1, 1, 6, 53, 1, 1, 6, 1, 8 ]

[ "C", "H", "H", "C", "I", "H", "H", "C", "H", "O" ]

[ 0, 0, 0, 1.1004999876022339, 0, 0, -0.34380000829696655, 0, -1.0507999658584595, -0.5648000240325928, 1.1811000108718872, 0.7533000111579895, -0.6500999927520752, -1.8625999689102173, 0.8773999810218811, 0.8072999715805054, 0.8191999793052673, 2.4179000854492188, 0.39959999918937683, 2.521699905395508, 2.123699903488159, 0.004800000227987766, 1.492400050163269, 2.1005001068115234, -0.7847999930381775, 1.454200029373169, 2.8698999881744385, -1.4311000108718872, 1.854699969291687, 0.2556999921798706 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 4, 10, 2, 4, 8, 1, 6, 8, 1, 7, 8, 1, 8, 9, 1 ]

-130.5408

null

NIST

kJ/mol

null

-148.536184

kJ/mol

MOPAC_230/PM7_reference

1-Iodonaphthalene

230

0

1

Ic1cccc2c1cccc2

3.1.0

Ic1cccc2ccccc12

2024.03.5

C1=CC2=C(C=C1)C(=CC=C2)I

20240905

[ "PM7" ]

1-Iodonaphthalene H=55.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 53, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "I", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4175000190734863, 0, 0, -0.6662999987602234, 0, -1.2578999996185303, 0.03869999945163727, 0, -2.434299945831299, 2.1277999877929688, -0.00009999999747378752, -1.232699990272522, 1.454300045967102, 0.00019999999494757503, -2.425100088119507, -0.6523000001907349, 0, 1.2660000324249268, 0.05009999871253967, 0.00009999999747378752, 2.4439001083374023, 2.134700059890747, 0.000699999975040555, 1.2280999422073364, 1.4661999940872192, 0, 2.422499895095825, -2.7685999870300293, -0.00039999998989515007, 1.4092999696731567, -1.7547999620437622, 0.00019999999494757503, -1.301200032234192, -0.4812999963760376, 0.00009999999747378752, -3.3917999267578125, 3.2167999744415283, -0.0003000000142492354, -1.2060999870300293, 1.989799976348877, 0.00019999999494757503, -3.3731000423431396, -0.4399999976158142, 0.0003000000142492354, 3.419300079345703, 3.2242000102996826, 0.0005000000237487257, 1.197700023651123, 2.0048000812530518, 0.00009999999747378752, 3.3696999549865723 ]

[ 1, 3, 1, 1, 2, 2, 1, 7, 1, 2, 5, 1, 2, 9, 1, 3, 4, 2, 3, 12, 1, 4, 13, 1, 4, 6, 1, 5, 6, 2, 5, 14, 1, 6, 15, 1, 7, 11, 1, 7, 8, 2, 8, 10, 1, 8, 16, 1, 9, 17, 1, 9, 10, 2, 10, 18, 1 ]

233.8856

null

NIST

kJ/mol

null

240.793384

kJ/mol

MOPAC_231/PM7_reference

1-Iodopropane

231

0

1

CCCI

3.1.0

CCCI

2024.03.5

CCCI

20240905

[ "PM7" ]

1-Iodopropane H=-7.1 I=9.27 D=2.04 IR=LLNBS82 HR=C&P1970 DR=NLM1967

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 53 ]

[ "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "I" ]

[ 0, 0, 0, 1.5306999683380127, 0, 0, -0.5055000185966492, 0, -1.4372999668121338, -0.3700999915599823, 0.8840000033378601, 0.5572999715805054, -0.3698999881744385, -0.8841999769210815, 0.5569999814033508, 1.92330002784729, 0.001500000013038516, 1.024399995803833, -0.16779999434947968, -0.8938000202178955, -1.9853999614715576, 1.9368000030517578, -0.8855999708175659, -0.5022000074386597, 1.937000036239624, 0.8840000033378601, -0.5048999786376953, -0.1678999960422516, 0.8937000036239624, -1.9854999780654907, -2.670099973678589, -0.00019999999494757503, -1.54830002784729 ]

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 9, 1, 2, 8, 1, 2, 6, 1, 3, 10, 1, 3, 7, 1, 3, 11, 1 ]

-29.7064

null

C&P1970

kJ/mol

9.27

null

LLNBS82

eV

null

2.04

NLM1967

D

-28.999304

kJ/mol

MOPAC_232/PM7_reference

1-Methoxy cyclohexene

232

0

1

COC1=CCCCC1

3.1.0

COC1=CCCCC1

2024.03.5

COC1=CCCCC1

20240905

[ "PM7" ]

1-Methoxy cyclohexene H=-38.47 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4186999797821045, 0, 0, -0.6252999901771545, 0, -1.2127000093460083, -2.100600004196167, -0.03700000047683716, -0.9544000029563904, -2.8726999759674072, 0.3562000095844269, -2.2204999923706055, -2.2997000217437744, -0.38019999861717224, -3.4381000995635986, -0.836899995803833, 0.031199999153614044, -3.674099922180176, -0.0340999998152256, 0.014499999582767487, -2.414099931716919, 1.809499979019165, -0.8984000086784363, -0.48750001192092896, 1.808899998664856, 0.9064000248908997, -0.47290000319480896, 1.6568000316619873, -0.008299999870359898, 1.0714999437332153, -2.364300012588501, 0.6331999897956848, -0.11050000041723251, -2.3879001140594482, -1.0575000047683716, -0.6240000128746033, -2.8064000606536865, 1.4498000144958496, -2.3780999183654785, -3.9460999965667725, 0.125900000333786, -2.0985000133514404, -2.905100107192993, -0.16779999434947968, -4.336599826812744, -2.359100103378296, -1.473099946975708, -3.277400016784668, -0.7994999885559082, 1.0478999614715576, -4.1194000244140625, -0.3799000084400177, -0.6417999863624573, -4.427599906921387, 1.0378999710083008, 0.03359999880194664, -2.5485000610351562 ]

[ 1, 3, 1, 1, 2, 1, 2, 9, 1, 2, 10, 1, 2, 11, 1, 3, 8, 2, 3, 4, 1, 4, 5, 1, 4, 13, 1, 4, 12, 1, 5, 6, 1, 5, 14, 1, 5, 15, 1, 6, 16, 1, 6, 7, 1, 6, 17, 1, 7, 19, 1, 7, 18, 1, 7, 8, 1, 8, 20, 1 ]

-160.95848

null

NIST

kJ/mol

null

-189.505912

kJ/mol

MOPAC_233/PM7_reference

1-Methyl cyclohexene

233

0

1

CC1=CCCCC1

3.1.0

CC1=CCCCC1

2024.03.5

CC1=CCCCC1

20240905

[ "PM7" ]

1-Methyl cyclohexene H=-19.42 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3384000062942505, 0, 0, 2.164400100708008, 0, 1.2455999851226807, 1.3450000286102295, -0.383899986743927, 2.487299919128418, 0.00860000029206276, 0.3666999936103821, 2.4869000911712646, -0.8177000284194946, -0.0333000011742115, 1.2558000087738037, -0.7907999753952026, 0.018200000748038292, -1.2674000263214111, 1.9104000329971313, 0.015599999576807022, -0.9235000014305115, 2.607100009918213, 1.0089999437332153, 1.385200023651123, 3.022900104522705, -0.6922000050544739, 1.136199951171875, 1.9142999649047852, -0.1607999950647354, 3.4061999320983887, 1.1628999710083008, -1.4749000072479248, 2.492799997329712, 0.18979999423027039, 1.4579999446868896, 2.4800000190734863, -0.5550000071525574, 0.1527000069618225, 3.411900043487549, -1.6983000040054321, 0.6319000124931335, 1.1646000146865845, -1.2266000509262085, -1.055899977684021, 1.3937000036239624, -1.5547000169754028, -0.7709000110626221, -1.2770999670028687, -1.3092999458312988, 0.9794999957084656, -1.392300009727478, -0.16529999673366547, -0.1282999962568283, -2.157399892807007 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 8, 1, 2, 3, 1, 3, 10, 1, 3, 9, 1, 3, 4, 1, 4, 5, 1, 4, 12, 1, 4, 11, 1, 5, 6, 1, 5, 13, 1, 5, 14, 1, 6, 15, 1, 6, 16, 1, 7, 19, 1, 7, 18, 1, 7, 17, 1 ]

-81.25328

null

NIST

kJ/mol

null

-55.325032

kJ/mol

MOPAC_234/PM7_reference

1-Methyl cyclopentene

234

0

1

CC1=CCCC1

3.1.0

CC1=CCCC1

2024.03.5

CC1=CCCC1

20240905

[ "PM7" ]

1-Methyl cyclopentene H=-1.05 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5020999908447266, 0, 0, 1.9006999731063843, 0, 1.4996999502182007, 0.5713000297546387, 0.00009999999747378752, 2.296600103378296, -0.5051000118255615, -0.00039999998989515007, 1.2416000366210938, -1.9301999807357788, -0.0006000000284984708, 1.6363999843597412, -0.539900004863739, 0.00019999999494757503, -0.9262999892234802, 1.902999997138977, 0.8840000033378601, -0.5245000123977661, 1.902999997138977, -0.8841999769210815, -0.5242999792098999, 2.5088999271392822, 0.8823999762535095, 1.7458000183105469, 2.5088000297546387, -0.8823999762535095, 1.74590003490448, 0.4909999966621399, 0.8841000199317932, 2.9505999088287354, 0.49129998683929443, -0.8830999732017517, 2.95169997215271, -2.1779000759124756, -0.883899986743927, 2.2441999912261963, -2.1798999309539795, 0.8871999979019165, 2.236799955368042, -2.604599952697754, -0.005100000184029341, 0.7684000134468079 ]

[ 1, 7, 1, 1, 2, 1, 1, 5, 2, 2, 8, 1, 2, 9, 1, 2, 3, 1, 3, 10, 1, 3, 11, 1, 3, 4, 1, 4, 5, 1, 4, 12, 1, 4, 13, 1, 5, 6, 1, 6, 16, 1, 6, 15, 1, 6, 14, 1 ]

-4.3932

null

NIST

kJ/mol

null

-19.9786

kJ/mol

MOPAC_235/PM7_reference

1-Methyl-1-phenylhydrazine

235

0

1

CN(c1ccccc1)N

3.1.0

CN(N)c1ccccc1

2024.03.5

CN(C1=CC=CC=C1)N

20240905

[ "PM7" ]

1-Methyl-1-phenylhydrazine H=50.38 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "H", "H", "H", "H", "H", "N", "H", "H", "H", "H", "H" ]

[ -0.03909999877214432, 0.004699999932199717, 0.27570000290870667, 1.3535000085830688, 0.014399999752640724, 0.35420000553131104, -0.7505000233650208, 1.1948000192642212, 0.19359999895095825, -0.0681999996304512, 2.423799991607666, 0.18950000405311584, 1.3331999778747559, 2.4316999912261963, 0.27390000224113464, 2.031899929046631, 1.229699969291687, 0.3513000011444092, -0.7730000019073486, 3.6494998931884766, -0.05559999868273735, -0.14499999582767487, 4.855100154876709, 0.5443999767303467, 1.888800024986267, 3.363600015640259, 0.2678999900817871, -0.5748000144958496, -0.9430999755859375, 0.27720001339912415, 1.9040000438690186, -0.9199000000953674, 0.414900004863739, -1.8398000001907349, 1.1790000200271606, 0.12770000100135803, 3.1191999912261963, 1.245300054550171, 0.4108999967575073, -2.152100086212158, 3.5241000652313232, 0.2928999960422516, 0.07970000058412552, 4.758900165557861, 1.6168999671936035, 0.7960000038146973, 5.062399864196777, 0.0026000000070780516, -0.7921000123023987, 5.732399940490723, 0.3894999921321869, -2.3698999881744385, 3.9514999389648438, 1.188099980354309, -2.679500102996826, 3.996999979019165, -0.43970000743865967 ]

[ 1, 3, 2, 1, 10, 1, 1, 2, 1, 2, 6, 2, 2, 11, 1, 3, 12, 1, 3, 4, 1, 4, 7, 1, 4, 5, 2, 5, 9, 1, 5, 6, 1, 6, 13, 1, 7, 14, 1, 7, 8, 1, 8, 16, 1, 8, 17, 1, 8, 15, 1, 14, 19, 1, 14, 18, 1 ]

210.78992

null

NIST

kJ/mol

null

191.694144

kJ/mol

MOPAC_236/PM7_reference

1-Methyl-2-pyrrolidinone

236

0

1

O=C1CCCN1C

3.1.0

CN1CCCC1=O

2024.03.5

CN1CCCC1=O

20240905

[ "PM7" ]

1-Methyl-2-pyrrolidinone H=-50.39 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "N", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.0031999999191612005, 0.01080000028014183, 0.09109999984502792, 1.5491000413894653, 0.018300000578165054, 0.05040000006556511, 1.96589994430542, 1.4931999444961548, -0.0851999968290329, -0.39160001277923584, 1.420699954032898, -0.02329999953508377, -1.7878999710083008, 1.8134000301361084, -0.029200000688433647, 0.6728000044822693, 2.2890000343322754, -0.12520000338554382, 0.5569999814033508, 3.488600015640259, -0.22840000689029694, -0.38519999384880066, -0.42149999737739563, 1.0388000011444092, -0.43130001425743103, -0.5796999931335449, -0.7448999881744385, 1.9226000308990479, -0.5824000239372253, -0.7943999767303467, 1.9682999849319458, -0.4341000020503998, 0.9632999897003174, 2.592400074005127, 1.8335000276565552, 0.7584999799728394, 2.5539000034332275, 1.6827000379562378, -1.0009000301361084, -2.2876999378204346, 1.5175000429153442, 0.9100000262260437, -1.867300033569336, 2.916300058364868, -0.12620000541210175, -2.3255999088287354, 1.3574999570846558, -0.8792999982833862 ]

[ 1, 9, 1, 1, 4, 1, 1, 2, 1, 1, 8, 1, 2, 10, 1, 2, 3, 1, 2, 11, 1, 3, 13, 1, 3, 6, 1, 3, 12, 1, 4, 6, 1, 4, 5, 1, 5, 16, 1, 5, 15, 1, 5, 14, 1, 6, 7, 2 ]

-210.83176

null

NIST

kJ/mol

null

-209.216736

kJ/mol

MOPAC_237/PM7_reference

1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene

237

0

1

Cc1ccc(cc1)S(=O)(=O)C(=C)C

3.1.0

C=C(C)[S+4](=O)(=O)c1ccc(C)cc1

2024.03.5

CC(=C)S(=O)(=O)C1=CC=C(C)C=C1

20240905

[ "PM7" ]

1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene H=-47 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 6, 6, 6, 6, 6, 6, 6, 16, 8, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "S", "O", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H" ]

[ 0.03779999911785126, 0.06629999727010727, -0.014000000432133675, 1.427899956703186, 0.1347000002861023, -0.03229999914765358, 2.147700071334839, 0.12639999389648438, 1.167099952697754, 1.4625999927520752, 0.049800001084804535, 2.382499933242798, 0.07129999995231628, -0.019899999722838402, 2.397599935531616, -0.640999972820282, -0.0003000000142492354, 1.2010999917984009, 3.6363000869750977, 0.17749999463558197, 1.1380000114440918, -2.4040000438690186, -0.08070000261068344, 1.2244000434875488, -2.846299886703491, -0.48260000348091125, -0.0966000035405159, -2.798799991607666, -0.8271999955177307, 2.4031999111175537, -2.892199993133545, 1.6094000339508057, 1.475600004196167, -3.3554000854492188, 2.0165998935699463, 2.655100107192993, -3.476599931716919, 1.374899983406067, 3.5234999656677246, -0.5102999806404114, 0.05090000107884407, -0.9634000062942505, 1.9565000534057617, 0.18559999763965607, -0.98089998960495, 2.0144999027252197, 0.03610000014305115, 3.3192999362945557, -0.4474000036716461, -0.10360000282526016, 3.3589000701904297, 4.006800174713135, 0.9822999835014343, 0.48660001158714294, 4.054299831390381, -0.7663000226020813, 0.7516000270843506, 4.080100059509277, 0.33869999647140503, 2.1296000480651855, -2.757200002670288, 2.504300117492676, 0.29809999465942383, -3.6651999950408936, 3.0336999893188477, 2.8536999225616455, -3.3015999794006348, 2.1119000911712646, -0.5814999938011169, -1.708799958229065, 2.6412999629974365, -0.009200000204145908, -3.1602001190185547, 3.5097999572753906, 0.48669999837875366 ]

[ 1, 14, 1, 1, 2, 2, 1, 6, 1, 2, 15, 1, 2, 3, 1, 3, 7, 1, 3, 4, 2, 4, 5, 1, 4, 16, 1, 5, 6, 2, 5, 17, 1, 6, 8, 1, 7, 18, 1, 7, 19, 1, 7, 20, 1, 8, 9, 2, 8, 11, 1, 8, 10, 2, 11, 21, 1, 11, 12, 2, 12, 22, 1, 12, 13, 1, 21, 23, 1, 21, 24, 1, 21, 25, 1 ]

-196.648

null

NIST

kJ/mol

null

-231.048848

kJ/mol

MOPAC_238/PM7_reference

1-Methyl-4-(1-methylethyl)-cyclohexene

238

0

1

CC1=CCC(CC1)C(C)C

3.1.0

CC1=CCC(C(C)C)CC1

2024.03.5

CC(C)C1CCC(=CC1)C

20240905

[ "PM7" ]

1-Methyl-4-(1-methylethyl)-cyclohexene H=-26.48 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.04230000078678131, -0.0012000000569969416, 0.007000000216066837, 1.524899959564209, 0.120899997651577, -0.3781999945640564, 2.24429988861084, 1.3214999437332153, 0.2476000040769577, 1.4155999422073364, 2.565999984741211, 0.22470000386238098, 0.0940999984741211, 2.55679988861084, 0.019099999219179153, -0.699999988079071, 1.3249000310897827, -0.2615000009536743, 2.1714999675750732, 3.832200050354004, 0.4675000011920929, -0.23549999296665192, -0.527899980545044, 1.437600016593933, 0.2793999910354614, 0.3752000033855438, 2.560499906539917, 0.3343000113964081, -1.9434000253677368, 1.611299991607666, -0.40070000290870667, -0.7675999999046326, -0.6855000257492065, 1.5901000499725342, 0.20389999449253082, -1.482100009918213, 2.0580999851226807, -0.8105999827384949, -0.11219999939203262, 3.2047998905181885, 1.486799955368042, -0.2815999984741211, 2.5227999687194824, 1.0923000574111938, 1.298200011253357, -0.490200012922287, 3.474100112915039, 0.023099999874830246, -1.013100028038025, 1.3497999906539917, -1.3285000324249268, -1.6433000564575195, 1.3463000059127808, 0.3222000002861023, 2.797100067138672, 3.7641000747680664, 1.367900013923645, 2.8366000652313232, 4.057700157165527, -0.37860000133514404, 1.5110000371932983, 4.698999881744385, 0.598800003528595, -1.350100040435791, -0.5929999947547913, 1.541200041770935, 1.3655999898910522, 0.3028999865055084, 2.6742000579833984, 0.042100001126527786, 1.4280999898910522, 2.363100051879883, -0.17000000178813934, 0.10379999876022339, 3.520900011062622, -0.014499999582767487, -2.61680006980896, 0.8226000070571899, 1.4291000366210938, -1.940000057220459, 1.5892000198364258, 0.03020000085234642, -2.3719000816345215, 2.5720999240875244 ]

[ 1, 11, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 14, 1, 3, 4, 1, 3, 15, 1, 4, 5, 2, 4, 7, 1, 5, 6, 1, 5, 16, 1, 6, 17, 1, 6, 18, 1, 7, 20, 1, 7, 21, 1, 7, 19, 1, 8, 22, 1, 8, 10, 1, 8, 9, 1, 9, 24, 1, 9, 23, 1, 9, 25, 1, 10, 26, 1, 10, 27, 1, 10, 28, 1 ]

-110.79232

null

NIST

kJ/mol

null

-108.51204

kJ/mol

MOPAC_239/PM7_reference

1-Methyldiadamantane

239

0

1

CC12CC3CC4C2CC2CC1C(C3)C4C2

3.1.0

CC12CC3CC4C5CC(CC41)CC2C5C3

2024.03.5

CC12CC3CC4C5CC(CC41)CC2C5C3

20240905

[ "PM7" ]

1-Methyldiadamantane H=-39.85 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]

[ 6, 6, 6, 6, 6, 6, 1, 6, 6, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "C", "C", "H", "H", "C", "H", "C", "H", "C", "C", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5479999780654907, 0, 0, 2.0590999126434326, 0, 1.4586000442504883, 1.5437999963760376, 1.2705999612808228, 2.172100067138672, -0.00419999985024333, 1.2683000564575195, 2.1679000854492188, -0.511900007724762, 1.2824000120162964, 0.7035999894142151, -0.367900013923645, -0.01360000018030405, -1.0484000444412231, -0.4927000105381012, -1.261299967765808, 0.732699990272522, 2.081700086593628, 1.24399995803833, -0.7279000282287598, 1.9111000299453735, -0.914900004863739, -0.5177000164985657, 3.1710000038146973, 0.002300000051036477, 1.4594000577926636, 1.548799991607666, -1.2519999742507935, 2.190200090408325, 1.9041999578475952, 1.2735999822616577, 3.2242000102996826, 2.077199935913086, 2.515899896621704, 1.4462000131607056, -0.375, 2.175100088119507, 2.6921000480651855, -0.4968000054359436, 0.01080000028014183, 2.9070000648498535, -2.0443999767303467, 1.3734999895095825, 0.6471999883651733, 0.04969999939203262, 2.5269999504089355, -0.02370000071823597, 0.009800000116229057, -1.2523000240325928, 2.1875998973846436, -1.594499945640564, -1.315600037574768, 0.7074999809265137, -0.13130000233650208, -2.1651999950408936, 0.21119999885559082, 1.5852999687194824, 2.5116000175476074, -0.011500000022351742, 1.746399998664856, 1.24399995803833, -1.7797000408172607, 3.1851000785827637, 1.226199984550476, -0.7547000050544739, 1.9305000305175781, -1.2719000577926636, 3.2256999015808105, 1.9333000183105469, -2.1637001037597656, 1.7010999917984009, 1.7384999990463257, 3.4321000576019287, 1.9605000019073486, 3.180500030517578, 2.5327000617980957, 1.4781999588012695, -0.13850000500679016, 0.023000000044703484, 3.9514999389648438, -1.5987999439239502, 0.00430000014603138, 2.9637999534606934, -0.32429999113082886, 3.44569993019104, 0.4607999920845032, -0.32109999656677246, 2.553299903869629, -1.0631999969482422, -0.36480000615119934, -2.156599998474121, 2.7160000801086426, 1.9723999500274658, 3.4124999046325684, -0.5375999808311462, -2.404099941253662, 2.2853000164031982, 1.1347999572753906, -2.4012999534606934, 1.3833999633789062, -0.387800008058548, -2.522599935531616, 0.525600016117096, 1.148300051689148 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 9, 1, 2, 10, 1, 2, 3, 1, 3, 11, 1, 3, 4, 1, 3, 12, 1, 4, 14, 1, 4, 5, 1, 4, 13, 1, 5, 6, 1, 5, 15, 1, 5, 16, 1, 6, 18, 1, 6, 17, 1, 8, 21, 1, 8, 20, 1, 8, 19, 1, 9, 23, 1, 9, 24, 1, 9, 22, 1, 12, 26, 1, 12, 19, 1, 12, 25, 1, 14, 22, 1, 14, 28, 1, 14, 27, 1, 16, 19, 1, 16, 30, 1, 16, 29, 1, 17, 36, 1, 17, 35, 1, 17, 37, 1, 18, 32, 1, 18, 22, 1, 18, 31, 1, 19, 33, 1, 22, 34, 1 ]

-166.7324

null

NIST

kJ/mol

null

-158.97108

kJ/mol

MOPAC_240/PM7_reference

1-Methylnorcamphor

240

0

1

O=C1CC2CC1(C)CC2

3.1.0

CC12CCC(CC1=O)C2

2024.03.5

CC12CCC(CC1=O)C2

20240905

[ "PM7" ]

1-Methylnorcamphor H=-48.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5396000146865845, 0, 0, 1.9227999448776245, 0, 1.5083999633789062, 1.5211999416351318, -1.4213999509811401, 1.9910999536514282, 0.9175000190734863, -2.0826001167297363, 0.7225000262260437, -0.4399000108242035, -1.3920999765396118, 0.4361000061035156, -0.7178999781608582, 0.9150000214576721, -0.2784000039100647, 2.175600051879883, 1.070099949836731, -0.8385000228881836, 2.9990999698638916, 0.18230000138282776, 1.6368000507354736, 1.4017000198364258, 0.7924000024795532, 2.0634000301361084, 2.3940999507904053, -1.9837000370025635, 2.3522000312805176, 0.8026999831199646, -1.3883999586105347, 2.82069993019104, 0.869700014591217, -3.1730000972747803, 0.7603999972343445, -1.104200005531311, -1.3558000326156616, 1.3116999864578247, -1.0073000192642212, -1.8982000350952148, -0.3605000078678131, 1.817199945449829, -1.4799000024795532, -0.3962000012397766, 1.4958000183105469, -1.733299970626831, -1.4111000299453735, 2.8721001148223877, -1.7587000131607056, -0.30730000138282776, 1.8897000551223755, 0.9797000288963318, -1.895400047302246, 1.8579000234603882, 2.072200059890747, -0.5128999948501587, 3.270400047302246, 1.0343999862670898, -0.7885000109672546 ]

[ 1, 7, 2, 1, 2, 1, 1, 6, 1, 2, 8, 1, 2, 16, 1, 2, 3, 1, 3, 9, 1, 3, 4, 1, 3, 10, 1, 4, 5, 1, 4, 11, 1, 4, 12, 1, 5, 16, 1, 5, 6, 1, 5, 13, 1, 6, 15, 1, 6, 14, 1, 8, 19, 1, 8, 21, 1, 8, 20, 1, 16, 17, 1, 16, 18, 1 ]

-204.5976

null

NIST

kJ/mol

null

-200.087248

kJ/mol

MOPAC_241/PM7_reference

1-Naphthoic acid

241

0

1

OC(=O)c1cccc2c1cccc2

3.1.0

O=C(O)c1cccc2ccccc12

2024.03.5

C1=CC2=C(C=C1)C(=CC=C2)C(=O)O

20240905

[ "PM7" ]

1-Naphthoic acid H=-53.33 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3710999488830566, 0, 0, 2.0922000408172607, 0, 1.219099998474121, 1.4172999858856201, 0.000699999975040555, 2.41129994392395, -0.005100000184029341, 0.0013000000035390258, 2.4358999729156494, -0.73089998960495, 0.000699999975040555, 1.2202999591827393, -2.1577000617980957, 0.0008999999845400453, 1.2861000299453735, -2.8029000759124756, 0.002199999988079071, 2.5044000148773193, -2.0678000450134277, 0.003000000026077032, 3.7112998962402344, -0.6973999738693237, 0.002400000113993883, 3.6774001121520996, -2.9644999504089355, -0.00039999998989515007, 0.05649999901652336, -2.621999979019165, 0.0005000000237487257, -1.0993000268936157, -4.299699783325195, -0.002899999963119626, 0.34310001134872437, -0.5401999950408936, -0.0003000000142492354, -0.9520999789237976, 1.9242000579833984, -0.00019999999494757503, -0.9391000270843506, 3.1800999641418457, -0.0005000000237487257, 1.1900999546051025, 1.9560999870300293, 0.0007999999797903001, 3.3571999073028564, -3.8970000743865967, 0.0024999999441206455, 2.559999942779541, -2.6059999465942383, 0.004100000020116568, 4.657700061798096, -0.11680000275373459, 0.003000000026077032, 4.600500106811523, -4.865600109100342, -0.003800000064074993, -0.4684000015258789 ]

[ 1, 14, 1, 1, 2, 2, 1, 6, 1, 2, 15, 1, 2, 3, 1, 3, 16, 1, 3, 4, 2, 4, 5, 1, 4, 17, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 11, 1, 7, 8, 2, 8, 18, 1, 8, 9, 1, 9, 10, 2, 9, 19, 1, 10, 20, 1, 11, 12, 2, 11, 13, 1, 13, 21, 1 ]

-223.13272

null

NIST

kJ/mol

null

-199.857128

kJ/mol

MOPAC_242/PM7_reference

1-Nitroadamantane

242

0

1

O=N(=O)C12CC3CC(C2)CC(C1)C3

3.1.0

O=[N+2](=O)C12CC3CC(CC(C3)C1)C2

2024.03.5

C1C2CC3CC1CC(C2)(C3)N(=O)=O

20240905

[ "PM7" ]

1-Nitroadamantane H=-45.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 6, 1, 1, 1, 6, 7, 1, 1, 6, 1, 1, 1, 8, 1, 1, 1, 8, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "C", "H", "H", "H", "C", "N", "H", "H", "C", "H", "H", "H", "O", "H", "H", "H", "O", "H" ]

[ 0, 0, 0, 1.5390000343322754, 0, 0, 2.023400068283081, 0, 1.4615999460220337, 1.4967000484466553, 1.2585999965667725, 2.1754000186920166, -0.042899999767541885, 1.2598999738693237, 2.155900001525879, -0.5368000268936157, 1.2668999433517456, 0.6966999769210815, -0.5358999967575073, -1.2627999782562256, 0.6970999836921692, 1.93149995803833, 0.8848999738693237, -0.5386000275611877, 1.9336999654769897, -0.8795999884605408, -0.5400999784469604, 3.136399984359741, 0, 1.479200005531311, 1.4962999820709229, -1.257099986076355, 2.1775999069213867, 1.8878999948501587, 2.1686999797821045, 1.6871999502182007, 1.8645000457763672, 1.288599967956543, 3.2160000801086426, -0.42160001397132874, 2.1689000129699707, 2.6749000549316406, -0.5694000124931335, 0.00139999995008111, 2.8696000576019287, -0.4973999857902527, 0.03269999846816063, -1.4285999536514282, -0.18709999322891235, 2.178499937057495, 0.17659999430179596, -1.6426000595092773, -1.2918000221252441, 0.6611999869346619, -0.043299999088048935, -1.257599949836731, 2.155900001525879, -0.19599999487400055, -2.1756999492645264, 0.17479999363422394, 1.8630000352859497, -1.284999966621399, 3.218600034713745, 1.8875999450683594, -2.1684000492095947, 1.6921000480651855, -1.558899998664856, -0.5099999904632568, -1.6816999912261963, -1.673699975013733, 0.0010000000474974513, 2.8835999965667725, -0.2508000135421753, 0.001500000013038516, 3.9267001152038574, -0.42329999804496765, -2.166100025177002, 2.674999952316284, 0.17430000007152557, 0.6219000220298767, -2.2576000690460205, -1.642199993133545, 1.2935999631881714, 0.6651999950408936 ]

[ 1, 16, 1, 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 9, 1, 2, 8, 1, 2, 3, 1, 3, 10, 1, 3, 4, 1, 3, 11, 1, 4, 12, 1, 4, 5, 1, 4, 13, 1, 5, 6, 1, 5, 14, 1, 5, 15, 1, 6, 17, 1, 6, 28, 1, 7, 20, 1, 7, 18, 1, 7, 19, 1, 11, 22, 1, 11, 19, 1, 11, 21, 1, 15, 19, 1, 15, 24, 1, 15, 25, 1, 16, 27, 2, 16, 23, 2, 19, 26, 1 ]

-191.2088

null

NIST

kJ/mol

null

-153.42728

kJ/mol

MOPAC_243/PM7_reference

1-Nitroso-2-naphthalenol

243

0

1

O=Nc1c(O)ccc2c1cccc2

3.1.0

O=Nc1c(O)ccc2ccccc12

2024.03.5

C1=CC2=C(C=C1)C(=C(C=C2)O)N=O

20240905

[ "PM7" ]

1-Nitroso-2-naphthalenol H=8.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "O", "O", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.374899983406067, 0, 0, 2.092099905014038, 0, 1.2171000242233276, 1.4149999618530273, -0.00019999999494757503, 2.4130001068115234, -0.002199999988079071, 0.00009999999747378752, 2.4375998973846436, -0.7192999720573425, 0.0006000000284984708, 1.2209999561309814, -2.1572000980377197, 0.0017000000225380063, 1.2582999467849731, -2.7915000915527344, 0.0019000000320374966, 2.5046000480651855, -2.065700054168701, 0.0010000000474974513, 3.72979998588562, -0.7021999955177307, 0.00019999999494757503, 3.684299945831299, -2.8234000205993652, 0.002899999963119626, 0.018200000748038292, -4.026400089263916, 0.0038999998942017555, 0.015399999916553497, -4.121099948883057, 0.002899999963119626, 2.6463000774383545, -0.5562000274658203, -0.00009999999747378752, -0.9408000111579895, 1.9270999431610107, -0.00009999999747378752, -0.9395999908447266, 3.179500102996826, 0, 1.1924999952316284, 1.9586000442504883, -0.0005000000237487257, 3.3570001125335693, -2.624000072479248, 0.0008999999845400453, 4.66540002822876, -0.1152999997138977, -0.0005000000237487257, 4.606900215148926, -4.58050012588501, 0.0035000001080334187, 1.74399995803833 ]

[ 1, 14, 1, 1, 2, 2, 1, 6, 1, 2, 15, 1, 2, 3, 1, 3, 16, 1, 3, 4, 2, 4, 5, 1, 4, 17, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 11, 1, 7, 8, 2, 8, 13, 1, 8, 9, 1, 9, 10, 2, 9, 18, 1, 10, 19, 1, 11, 12, 2, 13, 20, 1 ]

35.9824

null

NIST

kJ/mol

null

39.593192

kJ/mol

MOPAC_244/PM7_reference

1-Nonanol

244

0

1

CCCCCCCCCO

3.1.0

CCCCCCCCCO

2024.03.5

CCCCCCCCCO

20240905

[ "PM7" ]

1-Nonanol H=-89.76 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5290000438690186, 0, 0, 2.0762999057769775, 0, 1.4335999488830566, 3.610100030899048, -0.002199999988079071, 1.4297000169754028, 4.156099796295166, 0.00019999999494757503, 2.8631999492645264, 5.690100193023682, -0.00430000014603138, 2.8577001094818115, 6.237199783325195, -0.00009999999747378752, 4.291100025177002, 7.767600059509277, -0.006800000090152025, 4.280200004577637, 8.314499855041504, -0.00139999995008111, 5.70989990234375, 9.727399826049805, -0.012299999594688416, 5.5503997802734375, -0.40059998631477356, -0.8830999732017517, 0.5098999738693237, -0.4004000127315521, 0.8844000101089478, 0.5077000260353088, -0.39640000462532043, -0.0010999999940395355, -1.021299958229065, 1.906499981880188, -0.8822000026702881, -0.5504999756813049, 1.9062999486923218, 0.8830000162124634, -0.5494999885559082, 1.6979000568389893, 0.8827000260353088, 1.9815000295639038, 1.6959999799728394, -0.8815000057220459, 1.9823999404907227, 3.98580002784729, -0.8860999941825867, 0.8812999725341797, 3.988100051879883, 0.8790000081062317, 0.878600001335144, 3.7797000408172607, 0.8849999904632568, 3.4091999530792236, 3.775399923324585, -0.8799999952316284, 3.4140000343322754, 6.0644001960754395, -0.8896999955177307, 2.31030011177063, 6.069200038909912, 0.8755999803543091, 2.304500102996826, 5.861299991607666, 0.8873999714851379, 4.8343000411987305, 5.854400157928467, -0.879800021648407, 4.842199802398682, 8.155699729919434, -0.8903999924659729, 3.7372000217437744, 8.163000106811523, 0.8684999942779541, 3.728800058364868, 8.023900032043457, 0.9086999893188477, 6.262899875640869, 8.011099815368652, -0.8995000123977661, 6.275000095367432, 10.168299674987793, -0.008500000461935997, 6.419400215148926 ]

[ 1, 13, 1, 1, 2, 1, 1, 12, 1, 1, 11, 1, 2, 14, 1, 2, 15, 1, 2, 3, 1, 3, 4, 1, 3, 16, 1, 3, 17, 1, 4, 19, 1, 4, 18, 1, 4, 5, 1, 5, 6, 1, 5, 20, 1, 5, 21, 1, 6, 23, 1, 6, 22, 1, 6, 7, 1, 7, 8, 1, 7, 24, 1, 7, 25, 1, 8, 27, 1, 8, 26, 1, 8, 9, 1, 9, 10, 1, 9, 28, 1, 9, 29, 1, 10, 30, 1 ]

-375.55584

null

NIST

kJ/mol

null

-382.827632

kJ/mol

MOPAC_245/PM7_reference

1-Norbornylcyanide

245

0

1

N#CC12CCC(C2)CC1

3.1.0

N#CC12CCC(CC1)C2

2024.03.5

C1CC2(CCC1C2)C#N

20240905

[ "PM7" ]

1-Norbornylcyanide H=17.98 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5520999431610107, 0, 0, 1.9192999601364136, 0, 1.5089999437332153, 0.5270000100135803, -0.002300000051036477, 2.2081000804901123, -0.11919999867677689, 1.398900032043457, 1.997499942779541, -0.4772999882698059, 1.3941999673843384, 0.4862000048160553, -0.31360000371932983, -0.887499988079071, 1.2352999448776245, 0.5580999851226807, -0.43720000982284546, 3.5764000415802, 0.5821999907493591, -0.7900000214576721, 4.677700042724609, -0.44679999351501465, -0.32339999079704285, -0.9435999989509583, 1.9490000009536743, -0.8899000287055969, -0.5095999836921692, 1.9625999927520752, 0.8737999796867371, -0.5234000086784363, 2.5062999725341797, -0.8888999819755554, 1.7836999893188477, 2.5169999599456787, 0.8769999742507935, 1.7918000221252441, -1.0132999420166016, 1.5266000032424927, 2.625499963760376, 0.5720000267028809, 2.211699962615967, 2.258699893951416, 0.018300000578165054, 2.2102999687194824, -0.05649999901652336, -1.55840003490448, 1.520400047302246, 0.329800009727478, 0.05429999902844429, -1.9155000448226929, 1.1496000289916992, -1.3772000074386597, -0.9337999820709229, 1.4916000366210938 ]

[ 1, 10, 1, 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 12, 1, 2, 11, 1, 2, 3, 1, 3, 13, 1, 3, 14, 1, 3, 4, 1, 4, 7, 1, 4, 5, 1, 4, 8, 1, 5, 6, 1, 5, 16, 1, 5, 15, 1, 6, 17, 1, 6, 18, 1, 7, 19, 1, 7, 20, 1, 8, 9, 3 ]

75.22832

null

NIST

kJ/mol

null

86.02304

kJ/mol

MOPAC_246/PM7_reference

1-Norbornylisocyanide

246

0

1

[C]#[N]C12CCC(C2)CC1

3.1.0

[C-]#[N+]C12CCC(CC1)C2

2024.03.5

[C]#[N]C12CCC(CC1)C2

20240905

[ "PM7" ]

1-Norbornylisocyanide H=39.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "N", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.552899956703186, 0, 0, 1.924299955368042, 0, 1.5054999589920044, 0.5260000228881836, -0.0038999998942017555, 2.2053000926971436, -0.12160000205039978, 1.403499960899353, 1.996500015258789, -0.47679999470710754, 1.3952000141143799, 0.4869000017642975, -0.31790000200271606, -0.8914999961853027, 1.2282999753952026, 0.5572999715805054, -0.42820000648498535, 3.5469000339508057, 0.5806000232696533, -0.788100004196167, 4.669899940490723, -0.4456999897956848, -0.3188000023365021, -0.9460999965667725, 1.948099970817566, -0.8907999992370605, -0.5099999904632568, 1.9622000455856323, 0.8741999864578247, -0.5246000289916992, 2.5097999572753906, -0.8877000212669373, 1.7827999591827393, 2.5204999446868896, 0.8758000135421753, 1.7906999588012695, -1.013800024986267, 1.5281000137329102, 2.625999927520752, 0.5694000124931335, 2.2137999534606934, 2.2609000205993652, 0.019700000062584877, 2.2102999687194824, -0.05719999969005585, -1.5580999851226807, 1.520300030708313, 0.3296000063419342, 0.048900000751018524, -1.9185999631881714, 1.1433000564575195, -1.3802000284194946, -0.9375, 1.4854999780654907 ]

[ 1, 10, 1, 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 12, 1, 2, 11, 1, 2, 3, 1, 3, 13, 1, 3, 14, 1, 3, 4, 1, 4, 7, 1, 4, 5, 1, 4, 8, 1, 5, 6, 1, 5, 16, 1, 5, 15, 1, 6, 17, 1, 6, 18, 1, 7, 19, 1, 7, 20, 1, 8, 9, 3 ]

165.6864

null

NIST

kJ/mol

null

151.657448

kJ/mol

MOPAC_247/PM7_reference

1-Octanol

247

0

1

CCCCCCCCO

3.1.0

CCCCCCCCO

2024.03.5

CCCCCCCCO

20240905

[ "PM7" ]

1-Octanol H=-85.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4213000535964966, 0, 0, 1.8087999820709229, 0, 1.4812999963760376, 3.3304998874664307, -0.00009999999747378752, 1.63919997215271, 3.718600034713745, -0.00019999999494757503, 3.123500108718872, 5.243599891662598, -0.0013000000035390258, 3.2857000827789307, 5.631700038909912, -0.0017000000225380063, 4.7692999839782715, 7.157100200653076, -0.00430000014603138, 4.934100151062012, 7.5467000007629395, -0.004900000058114529, 6.4120001792907715, -0.33899998664855957, -0.0003000000142492354, -0.9139999747276306, 1.779099941253662, -0.9035999774932861, -0.5231999754905701, 1.7785999774932861, 0.90420001745224, -0.5228000283241272, 1.3567999601364136, 0.8791000247001648, 1.9809999465942383, 1.3574999570846558, -0.8794999718666077, 1.9810999631881714, 3.7664999961853027, -0.8831999897956848, 1.1347999572753906, 3.7662999629974365, 0.883899986743927, 1.1361000537872314, 3.2825000286102295, 0.8823999762535095, 3.6284000873565674, 3.2822000980377197, -0.8827000260353088, 3.6284000873565674, 5.677499771118164, -0.8835999965667725, 2.7792999744415283, 5.678500175476074, 0.8813999891281128, 2.780600070953369, 5.197500228881836, 0.8809999823570251, 5.275000095367432, 5.195300102233887, -0.8831999897956848, 5.275199890136719, 7.589900016784668, -0.8873000144958496, 4.4268999099731445, 7.592800140380859, 0.8780999779701233, 4.428299903869629, 7.160099983215332, 0.8805999755859375, 6.928699970245361, 7.153500080108643, -0.8867999911308289, 6.929900169372559, 8.63539981842041, -0.008799999952316284, 6.535099983215332 ]

[ 1, 10, 1, 1, 2, 1, 2, 11, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 3, 13, 1, 3, 14, 1, 4, 15, 1, 4, 16, 1, 4, 5, 1, 5, 6, 1, 5, 17, 1, 5, 18, 1, 6, 19, 1, 6, 20, 1, 6, 7, 1, 7, 8, 1, 7, 21, 1, 7, 22, 1, 8, 23, 1, 8, 24, 1, 8, 9, 1, 9, 27, 1, 9, 25, 1, 9, 26, 1 ]

-356.8952

null

NIST

kJ/mol

null

-361.451576

kJ/mol

MOPAC_248/PM7_reference

1-Octene

248

0

1

CCCCCCC=C

3.1.0

C=CCCCCCC

2024.03.5

CCCCCCC=C

20240905

[ "PM7" ]

1-Octene H=-19.82 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5290000438690186, 0, 0, 2.0773000717163086, 0, 1.4329999685287476, 3.6110000610351562, 0.0003000000142492354, 1.4284000396728516, 4.156799793243408, -0.001500000013038516, 2.8617000579833984, 5.6915998458862305, -0.0010000000474974513, 2.8582000732421875, 6.255300045013428, -0.0044999998062849045, 4.243100166320801, 7.566299915313721, -0.0038999998942017555, 4.484799861907959, -0.4007999897003174, 0.8845000267028809, 0.5072000026702881, -0.4009999930858612, -0.8827999830245972, 0.510200023651123, -0.39629998803138733, -0.0017000000225380063, -1.021399974822998, 1.9057999849319458, -0.8820000290870667, -0.5515000224113464, 1.9055999517440796, 0.8830000162124634, -0.5501999855041504, 1.6969000101089478, -0.8816999793052673, 1.9816999435424805, 1.6979000568389893, 0.8826000094413757, 1.9810999631881714, 3.9870998859405518, -0.8812000155448914, 0.8759999871253967, 3.986599922180176, 0.8841999769210815, 0.8795999884605408, 3.7778000831604004, -0.885200023651123, 3.408799886703491, 3.778599977493286, 0.881600022315979, 3.4105000495910645, 6.065700054168701, -0.8812999725341797, 2.2939000129699707, 6.065299987792969, 0.8828999996185303, 2.299299955368042, 5.524499893188477, -0.007699999958276749, 5.050600051879883, 8.319999694824219, -0.0008999999845400453, 3.7149999141693115, 7.987500190734863, -0.006500000134110451, 5.476799964904785 ]

[ 1, 11, 1, 1, 2, 1, 1, 9, 1, 1, 10, 1, 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 4, 1, 3, 15, 1, 3, 14, 1, 4, 16, 1, 4, 17, 1, 4, 5, 1, 5, 6, 1, 5, 18, 1, 5, 19, 1, 6, 20, 1, 6, 21, 1, 6, 7, 1, 7, 8, 2, 7, 22, 1, 8, 23, 1, 8, 24, 1 ]

-82.92688

null

NIST

kJ/mol

null

-86.416336

kJ/mol

MOPAC_249/PM7_reference

1-Octyne

249

0

1

CCCCCCC#C

3.1.0

C#CCCCCCC

2024.03.5

CCCCCCC#C

20240905

[ "PM7" ]

1-Octyne H=19.29 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5289000272750854, 0, 0, 2.0771000385284424, 0, 1.4332000017166138, 3.6110999584198, -0.0015999999595806003, 1.4276000261306763, 4.155300140380859, -0.003100000089034438, 2.8601999282836914, 5.696000099182129, -0.005799999926239252, 2.855299949645996, 6.209099769592285, -0.010300000198185444, 4.194699764251709, 6.64709997177124, -0.014299999922513962, 5.323200225830078, -0.4011000096797943, -0.8830000162124634, 0.5098000168800354, -0.4009000062942505, 0.8844000101089478, 0.5073999762535095, -0.39649999141693115, -0.0012000000569969416, -1.021299958229065, 1.905500054359436, -0.882099986076355, -0.5514000058174133, 1.905400037765503, 0.8830000162124634, -0.5501999855041504, 1.6957000494003296, -0.8810999989509583, 1.9823999404907227, 1.698699951171875, 0.8833000063896179, 1.9809999465942383, 3.984800100326538, -0.8841999769210815, 0.8751999735832214, 3.986599922180176, 0.8817999958992004, 0.8776999711990356, 3.77839994430542, -0.8847000002861023, 3.4126999378204346, 3.7827000617980957, 0.880299985408783, 3.4128000736236572, 6.069200038909912, -0.8914999961853027, 2.2883999347686768, 6.073200225830078, 0.8812999725341797, 2.293800115585327, 7.018499851226807, -0.01769999973475933, 6.279900074005127 ]

[ 1, 11, 1, 1, 2, 1, 1, 10, 1, 1, 9, 1, 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 4, 1, 3, 15, 1, 3, 14, 1, 4, 16, 1, 4, 17, 1, 4, 5, 1, 5, 6, 1, 5, 18, 1, 5, 19, 1, 6, 20, 1, 6, 21, 1, 6, 7, 1, 7, 8, 3, 8, 22, 1 ]

80.70936

null

NIST

kJ/mol

null

88.838872

kJ/mol

MOPAC_250/PM7_reference

1-Phenyl-1,3-butanedione

250

0

1

O=C(c1ccccc1)CC(=O)C

3.1.0

CC(=O)CC(=O)c1ccccc1

2024.03.5

CC(=O)CC(=O)C1=CC=CC=C1

20240905

[ "PM7" ]

1-Phenyl-1,3-butanedione H=-58.34 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 8, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "O", "H", "H", "H", "H", "H", "H" ]

[ 1.2869000434875488, 1.028499960899353, 1.0125000476837158, 1.5182000398635864, 0.3644999861717224, 0.03519999980926514, 1.5128999948501587, 0.9326000213623047, -1.3451000452041626, 1.878100037574768, -1.1026999950408936, 0.19169999659061432, 1.1401000022888184, -2.0085999965667725, -0.7541999816894531, 1.5801000595092773, -3.425800085067749, -0.8083999752998352, 2.9274001121520996, -3.7750000953674316, -0.8899000287055969, 3.289400100708008, -5.119500160217285, -0.9434999823570251, 2.30679988861084, -6.108699798583984, -0.9129999876022339, 0.9593999981880188, -5.757199764251709, -0.8446000218391418, 0.593999981880188, -4.41379976272583, -0.8008999824523926, 2.392699956893921, 0.6370999813079834, -1.927299976348877, 0.6240000128746033, 0.5810999870300293, -1.902899980545044, 1.4620000123977661, 2.031399965286255, -1.3306000232696533, 2.9769999980926514, -1.215499997138977, 0.09399999678134918, 0.1995999962091446, -1.6274000406265259, -1.4062000513076782, 3.699899911880493, -3.008500099182129, -0.9232000112533569, 4.339799880981445, -5.398099899291992, -1.0099999904632568, 2.593600034713745, -7.158899784088135, -0.945900022983551, 0.19349999725818634, -6.531000137329102, -0.8295999765396118, -0.45969998836517334, -4.128499984741211, -0.7687000036239624, 1.656499981880188, -1.426200032234192, 1.2382999658584595 ]

[ 1, 2, 2, 2, 3, 1, 2, 4, 1, 3, 12, 1, 3, 13, 1, 3, 14, 1, 4, 5, 1, 4, 15, 1, 4, 22, 1, 5, 16, 2, 5, 6, 1, 6, 7, 2, 6, 11, 1, 7, 8, 1, 7, 17, 1, 8, 18, 1, 8, 9, 2, 9, 19, 1, 9, 10, 1, 10, 20, 1, 10, 11, 2, 11, 21, 1 ]

-244.09456

null

NIST

kJ/mol

null

-249.809904

kJ/mol

MOPAC_251/PM7_reference

1-Phenylethenol

251

0

1

OC(=C)c1ccccc1

3.1.0

C=C(O)c1ccccc1

2024.03.5

C=C(C1=CC=CC=C1)O

20240905

[ "PM7" ]

1-Phenylethenol H=-11.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3939000368118286, 0, 0, 2.0927000045776367, 0, 1.2044999599456787, 1.3969999551773071, 0, 2.4189999103546143, -0.0017000000225380063, 0.00019999999494757503, 2.414099931716919, -0.6963000297546387, 0.0005000000237487257, 1.207200050354004, 2.1312999725341797, -0.00009999999747378752, 3.688699960708618, 1.642899990081787, -0.0003000000142492354, 4.935200214385986, 3.477799892425537, 0.00019999999494757503, 3.451200008392334, -0.5446000099182129, 0.0003000000142492354, -0.942300021648407, 1.9383000135421753, 0.00019999999494757503, -0.9426000118255615, 3.1849000453948975, -0.00009999999747378752, 1.2002999782562256, -0.5533999800682068, 0.00009999999747378752, 3.3534998893737793, -1.784500002861023, 0.0006000000284984708, 1.2085000276565552, 0.5936999917030334, -0.0005000000237487257, 5.167300224304199, 2.25219988822937, -0.0003000000142492354, 5.820000171661377, 4.003200054168701, 0.00009999999747378752, 4.286200046539307 ]

[ 1, 10, 1, 1, 2, 2, 1, 6, 1, 2, 11, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 7, 1, 5, 6, 2, 5, 13, 1, 6, 14, 1, 7, 9, 1, 7, 8, 2, 8, 15, 1, 8, 16, 1, 9, 17, 1 ]

-46.024

null

NIST

kJ/mol

null

-38.32544

kJ/mol

MOPAC_252/PM7_reference

1-Piperidineacetonitrile

252

0

1

N#CCN1CCCCC1

3.1.0

N#CCN1CCCCC1

2024.03.5

C1CCN(CC1)CC#N

20240905

[ "PM7" ]

1-Piperidineacetonitrile H=19.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 7, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "N", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5319000482559204, 0, 0, 2.0683999061584473, 0, 1.4429999589920044, 1.5506999492645264, 1.193600058555603, 2.1577999591827393, 0.06780000030994415, 1.1779999732971191, 2.2291998863220215, -0.503000020980835, 1.2066999673843384, 0.798799991607666, 2.1328999996185303, 1.2868000268936157, 3.5223000049591064, 3.531899929046631, 1.67330002784729, 3.4082999229431152, 4.642499923706055, 1.9831000566482544, 3.3245999813079834, -0.38420000672340393, 0.037700001150369644, -1.0355000495910645, -0.38609999418258667, -0.9398999810218811, 0.43459999561309814, 1.9068000316619873, 0.8978000283241272, -0.5315999984741211, 1.9259999990463257, -0.8744999766349792, -0.546500027179718, 3.179500102996826, 0.06369999796152115, 1.4226000308990479, 1.8016999959945679, -0.9520000219345093, 1.948099970817566, -0.26409998536109924, 2.088200092315674, 2.7748000621795654, -0.32749998569488525, 0.29760000109672546, 2.7780001163482666, -1.6057000160217285, 1.222100019454956, 0.8361999988555908, -0.1906999945640564, 2.145400047302246, 0.2989000082015991, 1.5776000022888184, 2.0762999057769775, 4.095099925994873, 2.038599967956543, 0.3418999910354614, 4.113999843597412 ]

[ 1, 10, 1, 1, 2, 1, 1, 11, 1, 1, 6, 1, 2, 13, 1, 2, 12, 1, 2, 3, 1, 3, 14, 1, 3, 15, 1, 3, 4, 1, 4, 5, 1, 4, 7, 1, 5, 6, 1, 5, 16, 1, 5, 17, 1, 6, 19, 1, 6, 18, 1, 7, 8, 1, 7, 20, 1, 7, 21, 1, 8, 9, 3 ]

82.8432

null

NIST

kJ/mol

null

95.838704

kJ/mol

MOPAC_253/PM7_reference

1-Propanone, 2-(diethylamino)-1-phenyl-

253

0

1

CCN(C(C(=O)c1ccccc1)C)CC

3.1.0

CCN(CC)C(C)C(=O)c1ccccc1

2024.03.5

CCN(CC)C(C)C(=O)C1=CC=CC=C1

20240905

[ "PM7" ]

1-Propanone, 2-(diethylamino)-1-phenyl- H=-29.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 ]

[ 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5360000133514404, 0, 0, 1.992400050163269, 0, 1.4119000434875488, 2.6682000160217285, -1.2486000061035156, 1.819700002670288, 1.6672999858856201, -2.4000000953674316, 1.6123000383377075, 0.6226999759674072, -2.6113998889923096, 2.640899896621704, 0.04780000075697899, -1.5410000085830688, 3.325700044631958, -0.9466000199317932, -1.7785999774932861, 4.271500110626221, -1.3621000051498413, -3.0834999084472656, 4.53410005569458, -0.791700005531311, -4.1529998779296875, 3.8447000980377197, 0.19660000503063202, -3.9177000522613525, 2.892199993133545, 1.7610000371932983, -3.129699945449829, 0.6560999751091003, 3.9749999046325684, -1.5777000188827515, 1.0891000032424927, 2.7955000400543213, 1.1972999572753906, 1.7584999799728394, 1.8641999959945679, 2.4131999015808105, 1.855299949645996, -0.39430001378059387, -0.8799999952316284, 0.5241000056266785, -0.3955000042915344, 0.8822000026702881, 0.5151000022888184, -0.39259999990463257, -0.011900000274181366, -1.020799994468689, 1.9075000286102295, -0.8889999985694885, -0.5572999715805054, 1.9139000177383423, 0.8859000205993652, -0.5508000254631042, 2.8787999153137207, -1.1629999876022339, 2.9217000007629395, 0.3677000105381012, -0.5160999894142151, 3.107599973678589, -1.398900032043457, -0.944599986076355, 4.802999973297119, -2.136699914932251, -3.267699956893921, 5.276199817657471, -1.1217999458312988, -5.169400215148926, 4.04610013961792, 0.6360999941825867, -4.746500015258789, 2.3334999084472656, 4.43120002746582, -2.4911000728607178, 1.489400029182434, 3.8052000999450684, -1.7589000463485718, 0.01889999955892563, 4.7042999267578125, -0.7681999802589417, 1.1825000047683716, 3.282099962234497, 1.0306999683380127, 2.7451999187469482, 3.609800100326538, 1.392799973487854, 1.029099941253662, 1.4485000371932983, 2.685699939727783, 0.8794999718666077, 1.0152000188827515, 2.2000999450683594, 2.5181000232696533, 2.39520001411438, 3.2832000255584717, 2.2518999576568604 ]

[ 1, 18, 1, 1, 2, 1, 1, 17, 1, 1, 16, 1, 2, 19, 1, 2, 20, 1, 2, 3, 1, 3, 14, 1, 3, 4, 1, 4, 13, 1, 4, 5, 1, 4, 21, 1, 5, 12, 2, 5, 6, 1, 6, 11, 2, 6, 7, 1, 7, 22, 1, 7, 8, 2, 8, 9, 1, 8, 23, 1, 9, 10, 2, 9, 24, 1, 10, 11, 1, 10, 25, 1, 11, 26, 1, 13, 28, 1, 13, 29, 1, 13, 27, 1, 14, 31, 1, 14, 15, 1, 14, 30, 1, 15, 32, 1, 15, 34, 1, 15, 33, 1 ]

-124.2648

null

NIST

kJ/mol

null

-119.28584

kJ/mol

MOPAC_254/PM7_reference

1-Propanone, 2-(dimethylamino)-1-phenyl-

254

0

1

CC(C(=O)c1ccccc1)N(C)C

3.1.0

CC(C(=O)c1ccccc1)N(C)C

2024.03.5

CC(C(=O)C1=CC=CC=C1)N(C)C

20240905

[ "PM7" ]

1-Propanone, 2-(dimethylamino)-1-phenyl- H=-16.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4769999980926514, 0, 0, 2.0566000938415527, 0, 1.361799955368042, 1.791700005531311, 1.3997999429702759, 1.9478000402450562, 2.7822999954223633, 2.458699941635132, 1.6442999839782715, 3.2832999229431152, 2.616499900817871, 0.35249999165534973, 4.20389986038208, 3.6277999877929688, 0.08900000154972076, 4.622700214385986, 4.4741997718811035, 1.114799976348877, 4.11329984664917, 4.320199966430664, 2.403599977493286, 3.1840999126434326, 3.316800117492676, 2.668800115585327, 1.996899962425232, -1.1269999742507935, -0.8036999702453613, 1.523300051689148, -1.059999942779541, 2.3303000926971436, 0.8378999829292297, 1.610200047492981, 2.65339994430542, -0.4571000039577484, -0.9426000118255615, 0.3343999981880188, -0.37470000982284546, 0.8098000288009644, 0.6517000198364258, -0.34709998965263367, 0.21699999272823334, -1.0240999460220337, 3.1673998832702637, -0.13259999454021454, 1.2526999711990356, 2.9423000812530518, 1.9549000263214111, -0.4498000144958496, 4.593800067901611, 3.756999969482422, -0.9179999828338623, 5.346099853515625, 5.2606000900268555, 0.9078999757766724, 4.4355998039245605, 4.9868998527526855, 3.200200080871582, 2.7636001110076904, 3.2018001079559326, 3.6689000129699707, 3.0957999229431152, -1.0614999532699585, -0.8589000105857849, 1.725000023841858, -2.1226000785827637, -0.42309999465942383, 1.6121000051498413, -1.0329999923706055, -1.833299994468689, 2.1029999256134033, -1.0745999813079834, 3.2602999210357666, 0.47929999232292175, -0.859000027179718, 2.6106998920440674, 1.5669000148773193, -2.0624001026153564, 1.8939000368118286 ]

[ 1, 16, 1, 1, 2, 1, 1, 14, 1, 1, 15, 1, 2, 11, 1, 2, 3, 1, 3, 17, 1, 3, 4, 1, 3, 12, 1, 4, 5, 1, 4, 13, 2, 5, 6, 2, 5, 10, 1, 6, 18, 1, 6, 7, 1, 7, 19, 1, 7, 8, 2, 8, 20, 1, 8, 9, 1, 9, 10, 2, 9, 21, 1, 10, 22, 1, 11, 25, 1, 11, 23, 1, 11, 24, 1, 12, 28, 1, 12, 27, 1, 12, 26, 1 ]

-69.8728

null

NIST

kJ/mol

null

-76.370552

kJ/mol

MOPAC_255/PM7_reference

1-Propanthiol

255

0

1

CCCS

3.1.0

CCCS

2024.03.5

CCCS

20240905

[ "PM7" ]

1-Propanthiol H=-16.2 HR=C&P1970 I=9.19 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5305999517440796, 0, 0, 2.0548999309539795, 0, 1.433899998664856, 3.898400068283081, -0.0017999999690800905, 1.4016000032424927, 4.145400047302246, -0.0006000000284984708, 2.7163000106811523, 1.6929999589920044, -0.8880000114440918, 1.9811999797821045, 1.6949000358581543, 0.8892999887466431, 1.980299949645996, 1.9005000591278076, -0.8847000002861023, -0.5579000115394592, 1.9006999731063843, 0.8845999836921692, -0.5577999949455261, -0.40389999747276306, 0.8852999806404114, 0.5037999749183655, -0.39320001006126404, -0.0013000000035390258, -1.0235999822616577, -0.40400001406669617, -0.883899986743927, 0.5062000155448914 ]

[ 1, 11, 1, 1, 2, 1, 1, 10, 1, 1, 12, 1, 2, 8, 1, 2, 9, 1, 2, 3, 1, 3, 4, 1, 3, 7, 1, 3, 6, 1, 4, 5, 1 ]

-67.7808

null

C&P1970

kJ/mol

9.19

null

LLNBS82

eV

null

-66.031888

kJ/mol

MOPAC_256/PM7_reference

1-tert-Butoxy-3-propoxy-2-propanol

256

0

1

CCCOCC(COC(C)(C)C)O

3.1.0

CCCOCC(O)COC(C)(C)C

2024.03.5

CCCOCC(COC(C)(C)C)O

20240905

[ "PM7" ]

1-tert-Butoxy-3-propoxy-2-propanol H=-169.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 ]

[ 6, 6, 6, 8, 6, 6, 6, 8, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "O", "C", "C", "C", "O", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5254000425338745, 0, 0, 2.0634000301361084, 0, 1.4358999729156494, 3.473400115966797, -0.10189999639987946, 1.4300999641418457, 4.149199962615967, 1.1241999864578247, 1.1812000274658203, 5.542200088500977, 0.6909000277519226, 0.7089999914169312, 6.220799922943115, 1.7939000129699707, -0.1298000067472458, 5.2795000076293945, 2.3754000663757324, -0.9983000159263611, 5.201700210571289, 1.9013999700546265, -2.338200092315674, 4.935999870300293, 0.3968999981880188, -2.4005000591278076, 6.479100227355957, 2.2780001163482666, -3.0957000255584717, 3.9927000999450684, 2.6928000450134277, -2.8642001152038574, 6.410399913787842, 0.5310999751091003, 1.8183000087738037, -0.4041999876499176, 0.8858000040054321, 0.5034999847412109, -0.4034999907016754, -0.8831999897956848, 0.5088000297546387, -0.3961000144481659, -0.00430000014603138, -1.0221999883651733, 1.9160000085830688, -0.8841999769210815, -0.5397999882698059, 1.9098999500274658, 0.8779000043869019, -0.5529999732971191, 1.7695000171661377, -0.9161999821662903, 1.983299970626831, 1.7330000400543213, 0.8828999996185303, 2.0062999725341797, 4.192800045013428, 1.6960999965667725, 2.123800039291382, 3.6275999546051025, 1.7244999408721924, 0.4138999879360199, 5.49399995803833, -0.2824000120162964, 0.17270000278949738, 7.110599994659424, 1.4128999710083008, -0.6517000198364258, 6.5243000984191895, 2.642199993133545, 0.5177000164985657, 5.804699897766113, -0.1873999983072281, -2.0799999237060547, 4.094299793243408, 0.11959999799728394, -1.7526999711990356, 4.687600135803223, 0.08150000125169754, -3.4189999103546143, 6.744999885559082, 3.3250999450683594, -2.904599905014038, 7.332900047302246, 1.6632000207901, -2.7946999073028564, 6.35099983215332, 2.156899929046631, -4.1753997802734375, 4.156799793243408, 3.771899938583374, -2.7537999153137207, 3.086400032043457, 2.447000026702881, -2.299499988555908, 3.808500051498413, 2.4809000492095947, -3.920099973678589, 6.0071001052856445, -0.07720000296831131, 2.470599889755249 ]

[ 1, 16, 1, 1, 2, 1, 1, 14, 1, 1, 15, 1, 2, 18, 1, 2, 17, 1, 2, 3, 1, 3, 4, 1, 3, 19, 1, 3, 20, 1, 4, 5, 1, 5, 22, 1, 5, 6, 1, 5, 21, 1, 6, 7, 1, 6, 23, 1, 6, 13, 1, 7, 8, 1, 7, 24, 1, 7, 25, 1, 8, 9, 1, 9, 11, 1, 9, 12, 1, 9, 10, 1, 10, 28, 1, 10, 26, 1, 10, 27, 1, 11, 31, 1, 11, 29, 1, 11, 30, 1, 12, 34, 1, 12, 32, 1, 12, 33, 1, 13, 35, 1 ]

-707.9328

null

NIST

kJ/mol

null

-714.589544

kJ/mol

MOPAC_257/PM7_reference

1-Tert-butoxybutane

257

0

1

CCCCOC(C)(C)C

3.1.0

CCCCOC(C)(C)C

2024.03.5

CCCCOC(C)(C)C

20240905

[ "PM7" ]

1-Tert-butoxybutane H=-86.28 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 6, 6, 6, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.529099941253662, 0, 0, 2.070199966430664, 0, 1.4322999715805054, 3.603600025177002, 0.0003000000142492354, 1.4256999492645264, 3.9398999214172363, -0.004100000020116568, 2.8041000366210938, 5.318900108337402, 0.0005000000237487257, 3.1354000568389893, 6.017000198364258, -1.2559000253677368, 2.6008999347686768, 6.001200199127197, 1.2755000591278076, 2.624300003051758, 5.266300201416016, -0.013500000350177288, 4.672399997711182, -0.4000999927520752, -0.8819000124931335, 0.5128999948501587, -0.4000000059604645, 0.885200023651123, 0.5073999762535095, -0.39730000495910645, -0.003100000089034438, -1.0206999778747559, 1.905400037765503, -0.8830999732017517, -0.5504999756813049, 1.9050999879837036, 0.8841000199317932, -0.5493000149726868, 1.7005000114440918, 0.8790000081062317, 1.993499994277954, 1.7014000415802002, -0.8801000118255615, 1.992900013923645, 4.011000156402588, -0.9003999829292297, 0.9375, 4.01170015335083, 0.9032999873161316, 0.9429000020027161, 5.430200099945068, -2.15120005607605, 2.8394999504089355, 6.147500038146973, -1.2236000299453735, 1.5157999992370605, 7.0081000328063965, -1.3766000270843506, 3.0483999252319336, 6.126999855041504, 1.266800045967102, 1.538100004196167, 5.403900146484375, 2.158799886703491, 2.8808999061584473, 6.9918999671936035, 1.399399995803833, 3.071199893951416, 4.726500034332275, 0.8634999990463257, 5.049200057983398, 4.728099822998047, -0.8980000019073486, 5.033299922943115, 6.2683000564575195, -0.016200000420212746, 5.106200218200684 ]

[ 1, 12, 1, 1, 2, 1, 1, 11, 1, 1, 10, 1, 2, 13, 1, 2, 14, 1, 2, 3, 1, 3, 4, 1, 3, 16, 1, 3, 15, 1, 4, 17, 1, 4, 18, 1, 4, 5, 1, 5, 6, 1, 6, 7, 1, 6, 8, 1, 6, 9, 1, 7, 20, 1, 7, 19, 1, 7, 21, 1, 8, 22, 1, 8, 23, 1, 8, 24, 1, 9, 26, 1, 9, 25, 1, 9, 27, 1 ]

-360.99552

null

NIST

kJ/mol

null

-358.096008

kJ/mol

MOPAC_258/PM7_reference

11-Decyl heneicosane

258

0

1

CCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC

3.1.0

CCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC

2024.03.5

CCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC

20240905

[ "INT", "PM7" ]

11-Decyl heneicosane H=-167.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

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-699.9832

null

NIST

kJ/mol

null

-694.782488

kJ/mol

MOPAC_259/PM7_reference

11-n-butyl docosane

259

0

1

CCCCCCCCCCCC(CCCCCCCCCC)CCCC

3.1.0

CCCCCCCCCCCC(CCCC)CCCCCCCCCC

2024.03.5

CCCCCCCCCCCC(CCCC)CCCCCCCCCC

20240905

[ "PM7" ]

11-n-butyl docosane H=-141.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 ]

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-593.2912

null

NIST

kJ/mol

null

-582.5174

kJ/mol

MOPAC_260/PM7_reference

12-Crown-4

260

0

1

O1CCOCCOCCOCC1

3.1.0

C1COCCOCCOCCO1

2024.03.5

C1COCCOCCOCCO1

20240905

[ "PM7" ]

12-Crown-4 H=-150.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 6, 6, 8, 6, 6, 8, 6, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "O", "C", "C", "O", "C", "C", "O", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5300999879837036, 0, 0, 1.8970999717712402, 0, 1.3743000030517578, 3.2332000732421875, 0.4359000027179718, 1.5950000286102295, 3.2788000106811523, 0.8361999988555908, 3.071000099182129, 3.2964999675750732, 2.2397000789642334, 3.239799976348877, 2.098900079727173, 2.90910005569458, 2.8828999996185303, 2.3671000003814697, 3.7544000148773193, 1.631100058555603, 1.9850000143051147, 3.0855000019073486, 0.44620001316070557, 0.6646000146865845, 3.3078999519348145, -0.006099999882280827, -0.3278999924659729, 2.2973999977111816, 0.5830000042915344, -0.5302000045776367, 1.2596999406814575, -0.3614000082015991, -0.4016999900341034, -0.3188000023365021, 0.9799000024795532, -0.41339999437332153, -0.649399995803833, -0.7953000068664551, 1.9228999614715576, 0.8955000042915344, -0.5184000134468079, 1.9509999752044678, -0.9086999893188477, -0.46209999918937683, 3.4848999977111816, 1.2968000173568726, 0.9465000033378601, 3.905400037765503, -0.4081999957561493, 1.3668999671936035, 4.233500003814697, 0.5442000031471252, 3.5488998889923096, 2.4358999729156494, 0.3928999900817871, 3.6333999633789062, 1.8895000219345093, 3.5439000129699707, 3.7643001079559326, 1.2626999616622925, 2.2053000926971436, 2.72979998588562, 3.4609999656677246, 3.8805999755859375, 1.4809000492095947, 1.8984999656677246, 4.748799800872803, 1.6998000144958496, 0.7684999704360962, 3.149899959564209, -1.101199984550476, 0.3492000102996826, 4.347300052642822, 0.17679999768733978, -1.3365000486373901, 2.7370998859405518, 0.6969000101089478, 0.014700000174343586, 1.9075000286102295, 1.5570000410079956 ]

[ 1, 14, 1, 1, 12, 1, 1, 2, 1, 1, 13, 1, 2, 15, 1, 2, 16, 1, 2, 3, 1, 3, 4, 1, 4, 17, 1, 4, 18, 1, 4, 5, 1, 5, 6, 1, 5, 19, 1, 5, 20, 1, 6, 7, 1, 7, 8, 1, 7, 22, 1, 7, 21, 1, 8, 9, 1, 8, 23, 1, 8, 24, 1, 9, 10, 1, 10, 25, 1, 10, 26, 1, 10, 11, 1, 11, 12, 1, 11, 27, 1, 11, 28, 1 ]

-630.9472

null

NIST

kJ/mol

null

-681.40624

kJ/mol

MOPAC_261/PM7_reference

15-Crown-5

261

0

1

O1CCOCCOCCOCCOCC1

3.1.0

C1COCCOCCOCCOCCO1

2024.03.5

C1COCCOCCOCCOCCO1

20240905

[ "PM7" ]

15-Crown-5 H=-191.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 ]

[ 6, 6, 8, 6, 6, 8, 6, 6, 8, 6, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "O", "C", "C", "O", "C", "C", "O", "C", "C", "O", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5302000045776367, 0, 0, 1.9768999814987183, 0, 1.3461999893188477, 2.686300039291382, -1.1540000438690186, 1.7483999729156494, 1.753600001335144, -2.3480000495910645, 1.9848999977111816, 1.8596999645233154, -2.6916000843048096, 3.358099937438965, 0.679099977016449, -2.568700075149536, 4.11929988861084, 0.2533000111579895, -1.1051000356674194, 4.289000034332275, -1.1261999607086182, -1.1029000282287598, 3.945199966430664, -1.6174999475479126, 0.16660000383853912, 3.5434000492095947, -2.9465999603271484, -0.14069999754428864, 2.8434998989105225, -2.7472000122070312, -0.3668999969959259, 1.4635000228881836, -2.2553999423980713, -1.6686999797821045, 1.1583000421524048, -1.757200002670288, -1.5714999437332153, -0.28519999980926514, -0.3644999861717224, -1.335800051689148, -0.33070001006126404, -0.4174000024795532, 0.6812000274658203, -0.7605000138282776, -0.40619999170303345, 0.2705000042915344, 0.993399977684021, 1.9342000484466553, 0.9455000162124634, -0.40880000591278076, 1.9282000064849854, -0.8479999899864197, -0.5839999914169312, 3.1505000591278076, -0.819599986076355, 2.700200080871582, 3.485100030899048, -1.384600043296814, 1.0254000425338745, 2.089400053024292, -3.2583000659942627, 1.457200050354004, 0.7192000150680542, -2.1171998977661133, 1.6718000173568726, 0.9839000105857849, -3.030100107192993, 5.077700138092041, -0.13449999690055847, -3.1705000400543213, 3.6719000339508057, 0.838699996471405, -0.44020000100135803, 3.626300096511841, 0.3416000008583069, -0.7508000135421753, 5.328800201416016, -0.9103000164031982, 0.6656000018119812, 2.855799913406372, -1.7563999891281128, 0.7882000207901001, 4.444399833679199, -3.61680006980896, 0.739799976348877, 2.8438000679016113, -3.4619998931884766, -0.9959999918937683, 3.316200017929077, -3.08870005607605, -2.3833999633789062, 1.2654999494552612, -1.437600016593933, -1.9510999917984009, 1.8485000133514404, -2.3059000968933105, -0.795199990272522, -0.849399983882904, -1.8438999652862549, -2.540600061416626, -0.8125 ]

[ 1, 16, 1, 1, 15, 1, 1, 2, 1, 1, 17, 1, 2, 19, 1, 2, 18, 1, 2, 3, 1, 3, 4, 1, 4, 21, 1, 4, 5, 1, 4, 20, 1, 5, 22, 1, 5, 23, 1, 5, 6, 1, 6, 7, 1, 7, 25, 1, 7, 8, 1, 7, 24, 1, 8, 26, 1, 8, 9, 1, 8, 27, 1, 9, 10, 1, 10, 11, 1, 10, 28, 1, 10, 29, 1, 11, 12, 1, 11, 30, 1, 11, 31, 1, 12, 13, 1, 13, 14, 1, 13, 32, 1, 13, 33, 1, 14, 34, 1, 14, 35, 1, 14, 15, 1 ]

-799.5624

null

NIST

kJ/mol

null

-871.154824

kJ/mol

MOPAC_262/PM7_reference

1H-Benzimidazole

262

0

1

c1ccc2c(c1)[nH]cn2

3.1.0

c1ccc2[nH]cnc2c1

2024.03.5

C1=CC2=C(C=C1)N=CN2

20240905

[ "PM7" ]

1H-Benzimidazole H=43.43 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 7, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "N", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4119999408721924, 0, 0, -0.7324000000953674, 0, -1.174399971961975, -0.0071000000461936, -0.0007999999797903001, -2.368799924850464, 1.4287999868392944, -0.0017000000225380063, -2.379300117492676, 2.141400098800659, -0.0005000000237487257, -1.1754000186920166, -0.397599995136261, -0.0010000000474974513, -3.711400032043457, 0.7860999703407288, -0.003100000089034438, -4.476099967956543, 1.8727999925613403, -0.004100000020116568, -3.7072999477386475, -0.5199999809265137, 0.0006000000284984708, 0.958299994468689, 1.9315999746322632, 0.0010999999940395355, 0.9574999809265137, -1.816499948501587, 0.00039999998989515007, -1.1720000505447388, 3.2297000885009766, -0.0010999999940395355, -1.1868000030517578, -1.3323999643325806, 0.00009999999747378752, -4.045199871063232, 0.7738999724388123, -0.003700000001117587, -5.555600166320801 ]

[ 1, 3, 2, 1, 2, 1, 1, 10, 1, 2, 6, 2, 2, 11, 1, 3, 4, 1, 3, 12, 1, 4, 7, 1, 4, 5, 2, 5, 9, 1, 5, 6, 1, 6, 13, 1, 7, 8, 1, 7, 14, 1, 8, 15, 1, 8, 9, 2 ]

181.71112

null

NIST

kJ/mol

null

215.480184

kJ/mol

MOPAC_263/PM7_reference

1H-Indazole

263

0

1

c1ccc2c(c1)[nH]nc2

3.1.0

c1ccc2[nH]ncc2c1

2024.03.5

C1=CC2=C(C=C1)NN=C2

20240905

[ "PM7" ]

1H-Indazole H=58.08 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 6, 6, 6, 6, 6, 6, 7, 7, 6, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "N", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4154000282287598, 0, 0, -0.7285000085830688, 0, -1.1720999479293823, 0.0010999999940395355, -0.0010000000474974513, -2.370800018310547, 1.434000015258789, -0.0005000000237487257, -2.3859000205993652, 2.1373000144958496, 0.0010000000474974513, -1.1775000095367432, -0.40369999408721924, -0.0010999999940395355, -3.7012999057769775, 0.6729999780654907, -0.0017999999690800905, -4.535600185394287, 1.784500002861023, -0.0010999999940395355, -3.7839999198913574, -0.5184999704360962, 0.0006000000284984708, 0.9596999883651733, 1.934000015258789, 0.000699999975040555, 0.9570000171661377, -1.8125, 0.00019999999494757503, -1.1749999523162842, 3.225399971008301, 0.001500000013038516, -1.1784000396728516, -1.3220000267028809, -0.0034000000450760126, -4.089300155639648, 2.7701001167297363, -0.0010999999940395355, -4.212500095367432 ]

[ 1, 3, 2, 1, 2, 1, 1, 10, 1, 2, 6, 2, 2, 11, 1, 3, 4, 1, 3, 12, 1, 4, 7, 1, 4, 5, 2, 5, 9, 1, 5, 6, 1, 6, 13, 1, 7, 8, 1, 7, 14, 1, 8, 9, 2, 9, 15, 1 ]

243.00672

null

NIST

kJ/mol

null

263.880696

kJ/mol

MOPAC_264/PM7_reference

1H-Pyrazole

264

0

1

c1ccn[nH]1

3.1.0

c1cn[nH]c1

2024.03.5

C1=CNN=C1

20240905

[ "PM7" ]

1H-Pyrazole H=42.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9 ]

[ 7, 6, 6, 6, 7, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "N", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.354699969291687, 0, 0, 1.8425999879837036, 0, 1.342900037765503, 0.704800009727478, 0.00019999999494757503, 2.1510000228881836, -0.38760000467300415, -0.0003000000142492354, 1.2984000444412231, 1.9228999614715576, 0, -0.911300003528595, 2.864000082015991, -0.00009999999747378752, 1.6469000577926636, 0.6098999977111816, 0.0003000000142492354, 3.2177999019622803, -1.3617000579833984, -0.0003000000142492354, 1.5156999826431274 ]

[ 1, 2, 2, 1, 5, 1, 2, 6, 1, 2, 3, 1, 3, 7, 1, 3, 4, 2, 4, 5, 1, 4, 8, 1, 5, 9, 1 ]

179.4936

null

NIST

kJ/mol

null

187.397176

kJ/mol

MOPAC_265/PM7_reference

2(-1-Methylethyl)-phenol

265

0

1

CC(c1ccccc1O)C

3.1.0

CC(C)c1ccccc1O

2024.03.5

CC(C)C1=C(C=CC=C1)O

20240905

[ "PM7" ]

2(-1-Methylethyl)-phenol H=-41.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 6, 6, 6, 6, 6, 6, 8, 6, 6, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "C", "C", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.04100000113248825, -0.03009999915957451, -0.11829999834299088, 1.3222999572753906, -0.051500000059604645, -0.4072999954223633, 1.978600025177002, 1.1212999820709229, -0.7688000202178955, 1.2793999910354614, 2.3285000324249268, -0.8421000242233276, -0.08070000261068344, 2.388000011444092, -0.5519999861717224, -0.7167999744415283, 1.1862000226974487, -0.19830000400543213, -2.049999952316284, 1.2785999774932861, 0.06419999897480011, -1.1785999536514282, 4.001699924468994, -2.0869998931884766, -0.12430000305175781, 4.824100017547607, 0.05460000038146973, 3.0413999557495117, 1.101199984550476, -0.9962999820709229, -0.560699999332428, -0.9394000172615051, 0.16089999675750732, 1.8716000318527222, -0.9900000095367432, -0.3497999906539917, -0.8694999814033508, 3.6654000282287598, -0.6211000084877014, 1.8080999851226807, 3.236799955368042, -1.1305999755859375, -2.4379000663757324, 0.4075999855995178, 0.31690001487731934, -1.753100037574768, 3.196199893951416, -2.5597000122070312, -0.26350000500679016, 4.1417999267578125, -2.670799970626831, -1.7704999446868896, 4.919899940490723, -2.163800001144409, 0.7716000080108643, 5.114999771118164, -0.5026000142097473, 0.18729999661445618, 4.552199840545654, 1.0694999694824219, -0.7671999931335449, 5.708000183105469, 0.12960000336170197, -1.8449000120162964, 3.52620005607605, -0.08100000023841858 ]

[ 1, 2, 2, 1, 6, 1, 1, 11, 1, 2, 3, 1, 2, 12, 1, 3, 10, 1, 3, 4, 2, 4, 14, 1, 4, 5, 1, 5, 13, 1, 5, 6, 2, 6, 7, 1, 7, 15, 1, 8, 17, 1, 8, 16, 1, 8, 18, 1, 8, 13, 1, 9, 13, 1, 9, 19, 1, 9, 21, 1, 9, 20, 1, 13, 22, 1 ]

-175.3096

null

NIST

kJ/mol

null

-170.68628

kJ/mol

MOPAC_266/PM7_reference

2(1H)-Quinolinone

266

0

1

O=c1ccc2c([nH]1)cccc2

3.1.0

O=c1ccc2ccccc2[nH]1

2024.03.5

C1=CC2=C(C=C1)NC(=O)C=C2

20240905

[ "PM7" ]

2(1H)-Quinolinone H=-6.09 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 1, 1, 1, 8, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H", "H", "O", "H", "H", "H" ]

[ 0, 0, 0, 1.3799999952316284, 0, 0, 2.099100112915039, 0, 1.208400011062622, 1.426300048828125, -0.0003000000142492354, 2.41510009765625, 0.0203000009059906, -0.0007999999797903001, 2.4514999389648438, -0.6941999793052673, -0.000699999975040555, 1.232699990272522, -2.0820000171661377, -0.0015999999595806003, 1.2491999864578247, -2.826200008392334, -0.00279999990016222, 2.454200029373169, -2.061300039291382, -0.0026000000070780516, 3.696199893951416, -0.711899995803833, -0.0015999999595806003, 3.691699981689453, -0.5541999936103821, 0.0003000000142492354, -0.9350000023841858, 1.9263999462127686, 0.00019999999494757503, -0.9445000290870667, 3.1861000061035156, 0.00019999999494757503, 1.1830999851226807, 1.9815000295639038, -0.0003000000142492354, 3.353800058364868, -4.034299850463867, -0.004000000189989805, 2.3492000102996826, -2.6570000648498535, -0.0034000000450760126, 4.6082000732421875, -0.13830000162124634, -0.001500000013038516, 4.621500015258789, -2.5952000617980957, -0.0015999999595806003, 0.3716999888420105 ]

[ 1, 11, 1, 1, 2, 2, 1, 6, 1, 2, 12, 1, 2, 3, 1, 3, 13, 1, 3, 4, 2, 4, 5, 1, 4, 14, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 18, 1, 7, 8, 1, 8, 15, 2, 8, 9, 1, 9, 10, 2, 9, 16, 1, 10, 17, 1 ]

-25.48056

null

NIST

kJ/mol

null

-29.773344

kJ/mol

MOPAC_267/PM7_reference

2,2',6',2'-Terpyridine

267

0

1

c1ccc(nc1)c1cccc(n1)c1ccccn1

3.1.0

c1ccc(-c2cccc(-c3ccccn3)n2)nc1

2024.03.5

C1=CC=NC(=C1)C2=CC=CC(=N2)C3=NC=CC=C3

20240905

[ "PM7" ]

2,2',6',2'-Terpyridine H=94.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 7, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3425999879837036, 0, 0, 2.0996999740600586, 0, 1.180400013923645, 1.4271999597549438, -0.0035000001080334187, 2.3996999263763428, 0.034299999475479126, -0.007300000172108412, 2.4126999378204346, -0.6492000222206116, -0.00559999980032444, 1.186900019645691, -2.129199981689453, -0.0038999998942017555, 1.1204999685287476, -2.7737998962402344, -0.37290000915527344, 2.2472000122070312, -4.123300075531006, -0.3846000134944916, 2.2488999366760254, -4.878300189971924, -0.0215000007301569, 1.121500015258789, -4.2058000564575195, 0.35510000586509705, -0.03759999945759773, -2.8138999938964844, 0.3653999865055084, -0.04899999871850014, -4.769199848175049, -0.8087000250816345, 3.5130999088287354, -6.077499866485596, -0.492000013589859, 3.648699998855591, -6.714200019836426, -0.8533999919891357, 4.774099826812744, -6.079500198364258, -1.5484999418258667, 5.813499927520752, -4.73360013961792, -1.8746999502182007, 5.668399810791016, -4.061399936676025, -1.5032999515533447, 4.506400108337402, 1.816100001335144, 0.000699999975040555, -0.9886000156402588, 3.1840999126434326, 0.0019000000320374966, 1.138100028038025, 1.983299970626831, -0.0038999998942017555, 3.3364999294281006, -0.5253999829292297, -0.01640000008046627, 3.349299907684326, -5.968299865722656, -0.03269999846816063, 1.1705000400543213, -4.764599800109863, 0.6394000053405762, -0.9289000034332275, -2.2530999183654785, 0.6450999975204468, -0.9422000050544739, -7.771399974822998, -0.5692999958992004, 4.832099914550781, -6.629899978637695, -1.8234000205993652, 6.707499980926514, -4.208799839019775, -2.41510009765625, 6.45550012588501, -3.005500078201294, -1.7371000051498413, 4.361299991607666 ]

[ 1, 2, 2, 1, 6, 1, 2, 19, 1, 2, 3, 1, 3, 20, 1, 3, 4, 2, 4, 5, 1, 4, 21, 1, 5, 6, 2, 5, 22, 1, 6, 7, 1, 7, 12, 2, 7, 8, 1, 8, 9, 2, 9, 10, 1, 9, 13, 1, 10, 11, 2, 10, 23, 1, 11, 24, 1, 11, 12, 1, 12, 25, 1, 13, 14, 2, 13, 18, 1, 14, 15, 1, 15, 26, 1, 15, 16, 2, 16, 17, 1, 16, 27, 1, 17, 18, 2, 17, 28, 1, 18, 29, 1 ]

394.5512

null

NIST

kJ/mol

null

421.751384

kJ/mol

MOPAC_268/PM7_reference

2,2'-Biquinoline

268

0

1

c1ccc2c(c1)nc(cc2)c1ccc2c(n1)cccc2

3.1.0

c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1

2024.03.5

C1=CC2=CC=C(C3=CC=C4C=CC=CC4=N3)N=C2C=C1

20240905

[ "PM7" ]

2,2'-Biquinoline H=101.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3691999912261963, 0, 0, 2.073199987411499, 0, 1.2416000366210938, 1.351699948310852, 0.0005000000237487257, 2.4626998901367188, -0.06710000336170197, 0.0013000000035390258, 2.4240000247955322, -0.724399983882904, 0.0012000000569969416, 1.220900058746338, 3.4451000690460205, -0.0007999999797903001, 1.2107000350952148, 4.113999843597412, -0.00139999995008111, 2.356800079345703, 3.4630000591278076, -0.0008999999845400453, 3.6301000118255615, 2.094599962234497, 0.00009999999747378752, 3.674299955368042, 5.597899913787842, -0.0024999999441206455, 2.264400005340576, 6.2484002113342285, 0.0020000000949949026, 0.9908000230789185, 7.6168999671936035, 0.000699999975040555, 0.9463000297546387, 8.360300064086914, -0.005200000014156103, 2.157599925994873, 7.638899803161621, -0.009600000455975533, 3.378700017929077, 6.266900062561035, -0.008200000040233135, 3.4102001190185547, 8.343199729919434, -0.015799999237060547, 4.620100021362305, 9.712400436401367, -0.017400000244379044, 4.619900226593018, 10.436599731445312, -0.01269999984651804, 3.398900032043457, 9.77910041809082, -0.006599999964237213, 2.1958999633789062, -0.555899977684021, -0.0003000000142492354, -0.9370999932289124, 1.9501999616622925, -0.00019999999494757503, -0.9226999878883362, -0.6176999807357788, 0.002099999925121665, 3.3635001182556152, -1.8128000497817993, 0.0019000000320374966, 1.1813000440597534, 4.075399875640869, -0.0015999999595806003, 4.535099983215332, 1.5604000091552734, 0.0005000000237487257, 4.624000072479248, 5.636000156402588, 0.006300000008195639, 0.08590000122785568, 8.150699615478516, 0.004000000189989805, -0.003700000001117587, 7.7621002197265625, -0.019200000911951065, 5.542799949645996, 10.268600463867188, -0.022299999371170998, 5.55679988861084, 11.524999618530273, -0.014000000432133675, 3.438199996948242, 10.329299926757812, -0.00279999990016222, 1.2561999559402466 ]

[ 1, 21, 1, 1, 2, 2, 1, 6, 1, 2, 22, 1, 2, 3, 1, 3, 7, 2, 3, 4, 1, 4, 5, 1, 4, 10, 2, 5, 6, 2, 5, 23, 1, 6, 24, 1, 7, 8, 1, 8, 11, 1, 8, 9, 2, 9, 10, 1, 9, 25, 1, 10, 26, 1, 11, 12, 2, 11, 16, 1, 12, 27, 1, 12, 13, 1, 13, 28, 1, 13, 14, 2, 14, 20, 1, 14, 15, 1, 15, 16, 2, 15, 17, 1, 17, 18, 2, 17, 29, 1, 18, 19, 1, 18, 30, 1, 19, 20, 2, 19, 31, 1, 20, 32, 1 ]

425.9312

null

NIST

kJ/mol

null

429.19472

kJ/mol

MOPAC_269/PM7_reference

2,2,3,3-Tetramethyl butane

269

0

1

CC(C(C)(C)C)(C)C

3.1.0

CC(C)(C)C(C)(C)C

2024.03.5

CC(C)(C)C(C)(C)C

20240905

[ "PM7" ]

2,2,3,3-Tetramethyl butane HR=NIST H=-53.99

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5410000085830688, 0, 0, 2.10260009765625, 0, 1.4621000289916992, 3.6440000534057617, -0.01209999993443489, 1.4638999700546265, 1.6418999433517456, 1.2520999908447266, 2.2335000038146973, 1.6194000244140625, -1.2379000186920166, 2.2427000999450684, 2.013400077819824, -1.2457000017166138, -0.7742999792098999, 2.013200044631958, 1.2446999549865723, -0.776199996471405, -0.4036000072956085, -0.886900007724762, 0.49790000915527344, -0.40389999747276306, 0.8817999958992004, 0.5062999725341797, -0.3919999897480011, 0.004100000020116568, -1.0226999521255493, 4.041100025177002, -0.9038000106811523, 0.9692999720573425, 4.055200099945068, 0.8646000027656555, 0.954800009727478, 4.035099983215332, -0.007499999832361937, 2.486999988555908, 1.99399995803833, 2.171999931335449, 1.7568999528884888, 0.5511999726295471, 1.3061000108718872, 2.3015999794006348, 2.0318000316619873, 1.247499942779541, 3.256999969482422, 0.5284000039100647, -1.264299988746643, 2.3224000930786133, 1.9430999755859375, -2.167799949645996, 1.7654999494552612, 2.0190999507904053, -1.2390999794006348, 3.262399911880493, 3.1043999195098877, -1.2841999530792236, -0.8497999906539917, 1.6777000427246094, -2.170300006866455, -0.295199990272522, 1.617300033569336, -1.2460999488830566, -1.7954000234603882, 1.6657999753952026, 2.169600009918213, -0.30570000410079956, 3.1045000553131104, 1.2905999422073364, -0.840399980545044, 1.6267999410629272, 1.2375999689102173, -1.8009999990463257 ]

[ 1, 11, 1, 1, 2, 1, 1, 9, 1, 1, 10, 1, 2, 8, 1, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 5, 1, 3, 6, 1, 4, 13, 1, 4, 12, 1, 4, 14, 1, 5, 15, 1, 5, 16, 1, 5, 17, 1, 6, 19, 1, 6, 18, 1, 6, 20, 1, 7, 23, 1, 7, 21, 1, 7, 22, 1, 8, 26, 1, 8, 25, 1, 8, 24, 1 ]

-225.89416

null

NIST

kJ/mol

null

-198.212816

kJ/mol

MOPAC_270/PM7_reference

2,2,3-Trimethyl butane

270

0

1

CC(C(C)(C)C)C

3.1.0

CC(C)C(C)(C)C

2024.03.5

CC(C)C(C)(C)C

20240905

[ "PM7" ]

2,2,3-Trimethyl butane HR=NIST H=-48.69

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5351999998092651, 0, 0, 2.1296000480651855, 0, 1.4381999969482422, 1.7232999801635742, -1.251099944114685, 2.230799913406372, 3.66729998588562, 0.061900001019239426, 1.360200047492981, 1.6454999446868896, 1.250499963760376, 2.1972999572753906, 2.0274999141693115, -1.1866999864578247, -0.8393999934196472, -0.4023999869823456, -0.9002000093460083, 0.47600001096725464, -0.40540000796318054, 0.8676000237464905, 0.5297999978065491, -0.3912999927997589, 0.03099999949336052, -1.0227999687194824, 1.8794000148773193, 0.9424999952316284, -0.4957999885082245, 0.6360999941825867, -1.3212000131607056, 2.338900089263916, 2.0671000480651855, -2.1665000915527344, 1.7384999990463257, 2.1528000831604004, -1.2378000020980835, 3.23799991607666, 4.085100173950195, -0.8493000268936157, 0.9204000234603882, 4.0030999183654785, 0.9097999930381775, 0.7554000020027161, 4.108399868011475, 0.1712000072002411, 2.356600046157837, 1.8693000078201294, 2.1665000915527344, 1.6418999433517456, 0.5658000111579895, 1.220900058746338, 2.374500036239624, 2.131200075149536, 1.3309999704360962, 3.17549991607666, 3.117000102996826, -1.183899998664856, -0.944599986076355, 1.736799955368042, -2.1435000896453857, -0.3935000002384186, 1.6043000221252441, -1.1539000272750854, -1.8494999408721924 ]

[ 1, 10, 1, 1, 2, 1, 1, 8, 1, 1, 9, 1, 2, 7, 1, 2, 11, 1, 2, 3, 1, 3, 5, 1, 3, 6, 1, 3, 4, 1, 4, 13, 1, 4, 12, 1, 4, 14, 1, 5, 16, 1, 5, 15, 1, 5, 17, 1, 6, 18, 1, 6, 19, 1, 6, 20, 1, 7, 23, 1, 7, 21, 1, 7, 22, 1 ]

-203.71896

null

NIST

kJ/mol

null

-180.326216

kJ/mol

MOPAC_271/PM7_reference

2,2,3-Trimethyl pentane

271

0

1

CCC(C(C)(C)C)C

3.1.0

CCC(C)C(C)(C)C

2024.03.5

CCC(C)C(C)(C)C

20240905

[ "PM7" ]

2,2,3-Trimethyl pentane HR=NIST H=-52.6

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5296000242233276, 0, 0, 2.100100040435791, 0, 1.434000015258789, 3.561800003051758, -0.5375999808311462, 1.4779000282287598, 3.5701000690460205, -2.0302000045776367, 1.0923999547958374, 4.481800079345703, 0.2329999953508377, 0.5202000141143799, 4.122099876403809, -0.4219000041484833, 2.9082999229431152, 1.986199975013733, 1.4127000570297241, 2.0234999656677246, -0.399399995803833, -0.8866999745368958, 0.5044999718666077, -0.40380001068115234, 0.8806999921798706, 0.5109999775886536, -0.39340001344680786, 0.004100000020116568, -1.0224000215530396, 1.8932000398635864, -0.8842999935150146, -0.5565000176429749, 1.9076000452041626, 0.8791999816894531, -0.5537999868392944, 1.4803999662399292, -0.6883000135421753, 2.059000015258789, 2.9416000843048096, -2.6184000968933105, 1.7683000564575195, 3.205399990081787, -2.1923999786376953, 0.07370000332593918, 4.583600044250488, -2.4423000812530518, 1.141800045967102, 4.167799949645996, 0.11659999936819077, -0.5216000080108643, 4.487299919128418, 1.3040000200271606, 0.7465000152587891, 5.514500141143799, -0.12430000305175781, 0.5932000279426575, 4.268499851226807, 0.6225000023841858, 3.200900077819824, 3.448899984359741, -0.8830000162124634, 3.637500047683716, 5.093299865722656, -0.9204000234603882, 2.992500066757202, 2.251199960708618, 1.4306999444961548, 3.0852999687194824, 2.6398000717163086, 2.1205999851226807, 1.5038000345230103, 0.9610999822616577, 1.7904000282287598, 1.9395999908447266 ]

[ 1, 11, 1, 1, 2, 1, 1, 9, 1, 1, 10, 1, 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 3, 14, 1, 4, 6, 1, 4, 5, 1, 4, 7, 1, 5, 16, 1, 5, 17, 1, 5, 15, 1, 6, 18, 1, 6, 20, 1, 6, 19, 1, 7, 23, 1, 7, 21, 1, 7, 22, 1, 8, 25, 1, 8, 26, 1, 8, 24, 1 ]

-220.0784

null

NIST

kJ/mol

null

-199.593536

kJ/mol

MOPAC_272/PM7_reference

2,2,4-Trimethyl pentane

272

0

1

CC(CC(C)(C)C)C

3.1.0

CC(C)CC(C)(C)C

2024.03.5

CC(C)CC(C)(C)C

20240905

[ "PM7" ]

2,2,4-Trimethyl pentane HR=NIST H=-53.57

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.534600019454956, 0, 0, 2.0864999294281006, 0, 1.4404000043869019, 2.58270001411438, 1.375499963760376, 1.9427000284194946, 3.788800001144409, 1.8504999876022339, 1.1165000200271606, 1.4668999910354614, 2.428499937057495, 1.8758000135421753, 3.022900104522705, 1.2135000228881836, 3.4114999771118164, 2.045099973678589, -1.2310999631881714, -0.7638999819755554, -0.39890000224113464, -0.9035000205039978, 0.4733000099658966, -0.3993000090122223, 0.8600999712944031, 0.5468000173568726, -0.39570000767707825, 0.042399998754262924, -1.0198999643325806, 1.8909000158309937, 0.9143000245094299, -0.5317999720573425, 1.3152999877929688, -0.3824000060558319, 2.133500099182129, 2.9235999584198, -0.7197999954223633, 1.5183000564575195, 4.5879998207092285, 1.1025999784469604, 1.1124999523162842, 3.514699935913086, 2.0429000854492188, 0.07429999858140945, 4.202899932861328, 2.7795000076293945, 1.5219000577926636, 1.1581000089645386, 2.619499921798706, 0.8429999947547913, 0.5817999839782715, 2.1045000553131104, 2.4326999187469482, 1.7955000400543213, 3.382999897003174, 2.2999000549316406, 2.197499990463257, 0.8618000149726868, 4.0381999015808105, 3.841399908065796, 0.4927999973297119, 3.505000114440918, 3.3719000816345215, 2.1640000343322754, 3.827399969100952, 3.136899948120117, -1.2233999967575073, -0.845300018787384, 1.7525999546051025, -2.1607000827789307, -0.26499998569488525, 1.6398999691009521, -1.261299967765808, -1.7807999849319458 ]

[ 1, 11, 1, 1, 2, 1, 1, 9, 1, 1, 10, 1, 2, 8, 1, 2, 12, 1, 2, 3, 1, 3, 14, 1, 3, 4, 1, 3, 13, 1, 4, 5, 1, 4, 6, 1, 4, 7, 1, 5, 16, 1, 5, 15, 1, 5, 17, 1, 6, 18, 1, 6, 20, 1, 6, 19, 1, 7, 22, 1, 7, 23, 1, 7, 21, 1, 8, 26, 1, 8, 24, 1, 8, 25, 1 ]

-224.13688

null

NIST

kJ/mol

null

-205.731464

kJ/mol

MOPAC_273/PM7_reference

2,2,4-Trimethyl-3-pentanone

273

0

1

CC(C(=O)C(C)(C)C)C

3.1.0

CC(C)C(=O)C(C)(C)C

2024.03.5

CC(C)C(=O)C(C)(C)C

20240905

[ "PM7" ]

2,2,4-Trimethyl-3-pentanone H=-80.86 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 8, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

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[ 1, 2, 2, 2, 3, 1, 2, 7, 1, 3, 4, 1, 3, 6, 1, 3, 5, 1, 4, 11, 1, 4, 12, 1, 4, 10, 1, 5, 15, 1, 5, 13, 1, 5, 14, 1, 6, 16, 1, 6, 18, 1, 6, 17, 1, 7, 9, 1, 7, 19, 1, 7, 8, 1, 8, 22, 1, 8, 21, 1, 8, 20, 1, 9, 24, 1, 9, 25, 1, 9, 23, 1 ]

-338.31824

null

NIST

kJ/mol

null

-334.213736

kJ/mol

MOPAC_274/PM7_reference

2,2,5,5-Tetramethyl-3-hexanone

274

0

1

O=C(C(C)(C)C)CC(C)(C)C

3.1.0

CC(C)(C)CC(=O)C(C)(C)C

2024.03.5

CC(C)(C)CC(=O)C(C)(C)C

20240905

[ "PM7" ]

2,2,5,5-Tetramethyl-3-hexanone H=-94.14 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.2050000429153442, 0, 0, 1.9754999876022339, 0, 1.3285000324249268, 2.864500045776367, 1.2475999593734741, 1.382599949836731, 2.8201000690460205, -1.274999976158142, 1.4172999858856201, 0.9696000218391418, 0.03240000084042549, 2.484299898147583, 2.000200033187866, 0.03869999945163727, -1.281499981880188, 1.5163999795913696, -0.9923999905586243, -2.3303000926971436, 0.1670999974012375, -0.5666999816894531, -2.9191999435424805, 1.3924000263214111, -2.3821001052856445, -1.6878999471664429, 2.563499927520752, -1.0506999492645264, -3.4593000411987305, 2.2739999294281006, 2.164400100708008, 1.2695000171661377, 3.6317999362945557, 1.243899941444397, 0.6021000146865845, 3.3838999271392822, 1.3145999908447266, 2.3461999893188477, 2.195199966430664, -2.172600030899048, 1.3329999446868896, 3.5817999839782715, -1.3251999616622925, 0.6324999928474426, 3.3417000770568848, -1.3313000202178955, 2.380199909210205, 0.2962999939918518, -0.8335000276565552, 2.448499917984009, 0.3305000066757202, 0.9228000044822693, 2.430299997329712, 1.4708000421524048, 0.032999999821186066, 3.4560999870300293, 1.9174000024795532, 1.0601999759674072, -1.7079999446868896, 3.077399969100952, -0.11779999732971191, -1.0865000486373901, 0.23469999432563782, 0.3982999920845032, -3.429800033569336, -0.5975000262260437, -0.46650001406669617, -2.1347999572753906, -0.2021999955177307, -1.302299976348877, -3.640500068664551, 2.3264000415802, -2.6905999183654785, -1.2103999853134155, 0.6022999882698059, -2.3965001106262207, -0.926800012588501, 1.1339000463485718, -3.140899896621704, -2.433799982070923, 2.709199905395508, -0.06920000165700912, -3.9205000400543213, 3.533600091934204, -1.3978999853134155, -3.092099905014038, 2.247999906539917, -1.7390999794006348, -4.250500202178955 ]

[ 1, 2, 2, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 5, 1, 3, 6, 1, 4, 13, 1, 4, 12, 1, 4, 14, 1, 5, 16, 1, 5, 15, 1, 5, 17, 1, 6, 19, 1, 6, 18, 1, 6, 20, 1, 7, 8, 1, 7, 21, 1, 7, 22, 1, 8, 11, 1, 8, 9, 1, 8, 10, 1, 9, 25, 1, 9, 23, 1, 9, 24, 1, 10, 28, 1, 10, 26, 1, 10, 27, 1, 11, 31, 1, 11, 29, 1, 11, 30, 1 ]

-393.88176

null

NIST

kJ/mol

null

-383.070304

kJ/mol

MOPAC_275/PM7_reference

2,2,5,5-Tetramethylhexane

275

0

1

CC(CCC(C)(C)C)(C)C

3.1.0

CC(C)(C)CCC(C)(C)C

2024.03.5

CC(C)(C)CCC(C)(C)C

20240905

[ "PM7" ]

2,2,5,5-Tetramethylhexane H=-68 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5362000465393066, 0, 0, 2.088599920272827, 0, 1.4444999694824219, 1.679800033569336, -1.232300043106079, 2.257699966430664, 2.22160005569458, -1.225000023841858, 3.7063000202178955, 3.7578999996185303, -1.1963000297546387, 3.7144999504089355, 2.051800012588501, -1.2173999547958374, -0.782800018787384, 2.031599998474121, 1.28410005569458, -0.6959999799728394, 1.6796000003814697, -0.017799999564886093, 4.486999988555908, 1.7448999881744385, -2.5185000896453857, 4.397299766540527, -0.40310001373291016, -0.9193000197410583, 0.4368000030517578, -0.39640000462532043, 0.840399980545044, 0.5791000127792358, -0.3961000144481659, 0.07959999889135361, -1.0174000263214111, 3.1919000148773193, 0.0697999969124794, 1.406000018119812, 1.743399977684021, 0.9164999723434448, 1.9591000080108643, 0.5764999985694885, -1.308899998664856, 2.2888998985290527, 2.033900022506714, -2.148099899291992, 1.7477999925613403, 4.172999858856201, -2.020699977874756, 3.1259000301361084, 4.145500183105469, -0.2615000009536743, 3.297600030899048, 4.149899959564209, -1.285099983215332, 4.732999801635742, 3.1449999809265137, -1.2696000337600708, -0.7599999904632568, 1.6651999950408936, -2.1547000408172607, -0.37059998512268066, 1.7431000471115112, -1.1723999977111816, -1.8323999643325806, 1.6812000274658203, 2.1800999641418457, -0.1746000051498413, 3.1247000694274902, 1.3224999904632568, -0.7286999821662903, 1.6690000295639038, 1.3406000137329102, -1.7269999980926514, 2.038300037384033, 0.9275000095367432, 4.067399978637695, 0.5852000117301941, 0.00800000037997961, 4.467299938201904, 1.9937000274658203, -0.050599999725818634, 5.535200119018555, 0.6524999737739563, -2.5773000717163086, 4.421899795532227, 2.1157000064849854, -3.4072000980377197, 3.87719988822937, 2.100600004196167, -2.5692999362945557, 5.431000232696533 ]

[ 1, 13, 1, 1, 2, 1, 1, 11, 1, 1, 12, 1, 2, 7, 1, 2, 8, 1, 2, 3, 1, 3, 14, 1, 3, 15, 1, 3, 4, 1, 4, 17, 1, 4, 16, 1, 4, 5, 1, 5, 6, 1, 5, 10, 1, 5, 9, 1, 6, 18, 1, 6, 19, 1, 6, 20, 1, 7, 23, 1, 7, 21, 1, 7, 22, 1, 8, 26, 1, 8, 25, 1, 8, 24, 1, 9, 27, 1, 9, 28, 1, 9, 29, 1, 10, 31, 1, 10, 30, 1, 10, 32, 1 ]

-284.512

null

NIST

kJ/mol

null

-255.065008

kJ/mol

MOPAC_276/PM7_reference

2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy

276

0

2

[O]N1C(C)(C)CC(=O)CC1(C)C

3.1.0

CC1(C)CC(=O)CC(C)(C)N1[O-]

2024.03.5

CC1(C)CC(=O)CC(C)(C)N1[O]

20240905

[ "PM7" ]

2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy H=-51.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.493299961090088, 0, 0, 2.0185000896453857, 0, 1.451200008392334, 1.2838000059127808, 0.9939000010490417, 2.307800054550171, -0.21089999377727509, 0.8263999819755554, 2.3338000774383545, -0.8119000196456909, 0.8585000038146973, 0.9129999876022339, 1.9549000263214111, -1.2862999439239502, -0.7032999992370605, 2.022900104522705, 1.2247999906539917, -0.7609000205993652, -2.233299970626831, 0.2750000059604645, 0.9524999856948853, -0.8589000105857849, 2.299999952316284, 0.3840999901294708, -0.5462999939918518, -0.32359999418258667, -1.0755000114440918, 1.8497999906539917, 1.840999960899353, 2.9477999210357666, 3.1080000400543213, 0.2134999930858612, 1.4509999752044678, 1.9163000583648682, -1.0104999542236328, 1.898800015449524, -0.6834999918937683, 1.6167000532150269, 2.9537999629974365, -0.4603999853134155, -0.13050000369548798, 2.8376998901367188, 1.5242999792099, -2.1793999671936035, -0.23440000414848328, 1.6196999549865723, -1.2999000549316406, -1.7517000436782837, 3.0441999435424805, -1.3805999755859375, -0.6948000192642212, 1.5187000036239624, 1.3300000429153442, -1.7318999767303467, 1.875, 2.1572999954223633, -0.20589999854564667, 3.09689998626709, 1.1327999830245972, -0.9602000117301941, -2.6993000507354736, 0.3188999891281128, -0.04390000179409981, -2.2279999256134033, -0.7835999727249146, 1.239300012588501, -2.8736000061035156, 0.8206999897956848, 1.6507999897003174, 0.09549999982118607, 2.8220999240875244, 0.5123000144958496, -1.1061999797821045, 2.3164000511169434, -0.6868000030517578, -1.6233999729156494, 2.888000011444092, 0.9045000076293945 ]

[ 1, 11, 1, 1, 2, 1, 1, 6, 1, 2, 8, 1, 2, 7, 1, 2, 3, 1, 3, 13, 1, 3, 14, 1, 3, 4, 1, 4, 5, 1, 4, 12, 2, 5, 6, 1, 5, 16, 1, 5, 15, 1, 6, 10, 1, 6, 9, 1, 7, 18, 1, 7, 19, 1, 7, 17, 1, 8, 20, 1, 8, 22, 1, 8, 21, 1, 9, 23, 1, 9, 24, 1, 9, 25, 1, 10, 27, 1, 10, 26, 1, 10, 28, 1 ]

-215.476

null

NIST

kJ/mol

null

-279.102088

kJ/mol

MOPAC_277/PM7_reference

2,2,6,6-Tetramethyl piperidine

277

0

1

CC1(C)CCCC(N1)(C)C

3.1.0

CC1(C)CCCC(C)(C)N1

2024.03.5

CC1(C)CCCC(C)(C)N1

20240905

[ "PM7" ]

2,2,6,6-Tetramethyl piperidine H=-38.22 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.006200000178068876, 0.030400000512599945, -0.021299999207258224, 1.3312000036239624, -0.746999979019165, -0.22699999809265137, 2.4547998905181885, 0.012199999764561653, 0.5277000069618225, 3.841399908065796, -0.49880000948905945, 0.1347000002861023, 4.035600185394287, -0.3853999972343445, -1.3782999515533447, 2.933300018310547, -1.1550999879837036, -2.1528000831604004, 3.0125999450683594, -0.7445999979972839, -3.6451001167297363, 3.1684000492095947, -2.674099922180176, -2.0620999336242676, 1.1490999460220337, -2.163599967956543, 0.3474999964237213, 1.5637999773025513, -0.8288999795913696, -1.688599944114685, 0.06419999897480011, 1.0507999658584595, -0.40939998626708984, -0.819599986076355, -0.4758000075817108, -0.5358999967575073, -0.249099999666214, 0.09220000356435776, 1.0403000116348267, 2.302500009536743, -0.08959999680519104, 1.6161999702453613, 2.381200075149536, 1.0931999683380127, 0.3100000023841858, 3.973099946975708, -1.5471999645233154, 0.46239998936653137, 4.622600078582764, 0.07940000295639038, 0.6629999876022339, 5.027699947357178, -0.7724999785423279, -1.6684999465942383, 4.021500110626221, 0.6790000200271606, -1.6751999855041504, 2.240799903869629, -1.2653000354766846, -4.225500106811523, 2.8650999069213867, 0.3296999931335449, -3.7832999229431152, 3.9848999977111816, -1.0053999423980713, -4.072400093078613, 3.353100061416626, -2.997499942779541, -1.0339000225067139, 2.284899950027466, -3.2181999683380127, -2.420099973678589, 4.026899814605713, -2.9797000885009766, -2.6665000915527344, 0.5099999904632568, -2.7616000175476074, -0.31520000100135803, 2.101799964904785, -2.691999912261963, 0.44179999828338623, 0.6845999956130981, -2.135699987411499, 1.3365999460220337, 1.2336000204086304, 0.022199999541044235, -2.1435999870300293 ]

[ 1, 12, 1, 1, 11, 1, 1, 2, 1, 1, 13, 1, 2, 10, 1, 2, 9, 1, 2, 3, 1, 3, 4, 1, 3, 15, 1, 3, 14, 1, 4, 5, 1, 4, 16, 1, 4, 17, 1, 5, 6, 1, 5, 19, 1, 5, 18, 1, 6, 7, 1, 6, 8, 1, 6, 10, 1, 7, 20, 1, 7, 22, 1, 7, 21, 1, 8, 25, 1, 8, 24, 1, 8, 23, 1, 9, 26, 1, 9, 27, 1, 9, 28, 1, 10, 29, 1 ]

-159.91248

null

NIST

kJ/mol

null

-152.473328

kJ/mol

MOPAC_278/PM7_reference

2,2,6,6-Tetramethyl-3,5-heptanedione

278

0

1

O=C(CC(C)(C)C)CC(=O)C(C)(C)C

3.1.0

CC(C)(C)CC(=O)CC(=O)C(C)(C)C

2024.03.5

CC(C)(C)CC(=O)CC(=O)C(C)(C)C

20240905

[ "PM7" ]

2,2,6,6-Tetramethyl-3,5-heptanedione H=-126.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 ]

[ 6, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "O", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5521999597549438, 0, 0, 2.1159000396728516, 0, 1.394700050354004, 2.295300006866455, -1.020300030708313, 2.010200023651123, 2.5160999298095703, 1.3361999988555908, 1.9837000370025635, 2.0836000442504883, 1.4105000495910645, 3.4354000091552734, 0.9222999811172485, 1.5995999574661255, 3.6942999362945557, 3.1382999420166016, 1.2984000444412231, 4.536499977111816, 4.152500152587891, 0.2003999948501587, 4.211900234222412, 3.82669997215271, 2.666100025177002, 4.636300086975098, 2.4274001121520996, 0.9671000242233276, 5.853499889373779, -0.5382999777793884, 1.285599946975708, 0.6384000182151794, -0.52920001745224, -1.2200000286102295, 0.7628999948501587, -0.4699999988079071, -0.07150000333786011, -1.4639999866485596, 1.9228999614715576, 0.8601999878883362, -0.5853000283241272, 1.9079999923706055, -0.9089999794960022, -0.5311999917030334, 3.609999895095825, 1.469599962234497, 1.8720999956130981, 2.0467000007629395, 2.1756999492645264, 1.4286999702453613, 3.6493000984191895, -0.7283999919891357, 3.8984999656677246, 4.839099884033203, 0.484499990940094, 3.4094998836517334, 4.763500213623047, -0.045499999076128006, 5.087900161743164, 3.110300064086914, 3.4586000442504883, 4.886300086975098, 4.3267998695373535, 2.9460999965667725, 3.7040998935699463, 4.588799953460693, 2.6596999168395996, 5.425000190734863, 1.6325000524520874, 1.6927000284194946, 6.073699951171875, 1.948699951171875, -0.019600000232458115, 5.808000087738037, 3.1229000091552734, 0.9645000100135803, 6.697800159454346, -0.14730000495910645, 2.1819000244140625, 0.15049999952316284, -0.28630000352859497, 1.345900058746338, 1.707800030708313, -1.631600022315979, 1.3301000595092773, 0.5767999887466431, -0.19550000131130219, -1.221500039100647, 1.8092999458312988, -0.181099995970726, -2.158099889755249, 0.31790000200271606, -1.6238000392913818, -1.2401000261306763, 0.7735000252723694, -0.1274999976158142, 0.7926999926567078, -2.0408999919891357, -0.10279999673366547, -0.974399983882904, -1.9622000455856323, -1.5641000270843506, -0.09070000052452087, -1.5233999490737915 ]

[ 1, 14, 1, 1, 2, 1, 1, 12, 1, 1, 13, 1, 2, 15, 1, 2, 16, 1, 2, 3, 1, 3, 5, 1, 3, 4, 2, 5, 18, 1, 5, 17, 1, 5, 6, 1, 6, 7, 2, 6, 8, 1, 8, 9, 1, 8, 10, 1, 8, 11, 1, 9, 20, 1, 9, 19, 1, 9, 21, 1, 10, 23, 1, 10, 22, 1, 10, 24, 1, 11, 26, 1, 11, 25, 1, 11, 27, 1, 12, 28, 1, 12, 30, 1, 12, 29, 1, 13, 32, 1, 13, 33, 1, 13, 31, 1, 14, 34, 1, 14, 35, 1, 14, 36, 1 ]

-528.4392

null

NIST

kJ/mol

null

-553.857

kJ/mol

MOPAC_279/PM7_reference

2,2,6,6-Tetramethyl-4-heptanone

279

0

1

O=C(CC(C)(C)C)CC(C)(C)C

3.1.0

CC(C)(C)CC(=O)CC(C)(C)C

2024.03.5

CC(C)(C)CC(=O)CC(C)(C)C

20240905

[ "PM7" ]

2,2,6,6-Tetramethyl-4-heptanone H=-100.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 ]

[ 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.2066999673843384, 0, 0, -0.7810999751091003, 0, -1.2920000553131104, -0.867900013923645, -1.4172999858856201, -1.9113999605178833, -1.4256000518798828, -2.418800115585327, -0.8894000053405762, 0.521399974822998, -1.87090003490448, -2.376300096511841, -1.8150999546051025, -1.3518999814987183, -3.1224000453948975, -0.7813000082969666, 0.0003000000142492354, 1.2919000387191772, -0.8531000018119812, 1.4143999814987183, 1.920199990272522, -1.3925000429153442, 2.428999900817871, 0.901199996471405, 0.5389999747276306, 1.8473999500274658, 2.3959999084472656, -1.8083000183105469, 1.3535000085830688, 3.125200033187866, -1.7978999614715576, 0.4043000042438507, -1.1384999752044678, -0.2865999937057495, 0.680400013923645, -2.0153000354766846, -2.3922998905181885, -2.0941998958587646, -0.492900013923645, -0.7408999800682068, -2.5555999279022217, -0.045099999755620956, -1.5729000568389893, -3.4047000408172607, -1.344599962234497, 0.9121999740600586, -1.226199984550476, -3.170300006866455, 1.2512999773025513, -1.8398000001907349, -1.5555000305175781, 0.5005999803543091, -2.8952999114990234, -2.760200023651123, -2.829900026321411, -1.069100022315979, -2.8264000415802, -1.4681999683380127, -0.6245999932289124, -3.8636999130249023, -1.8789000511169434, -2.3231000900268555, -3.6247000694274902, -0.29440000653266907, -0.6898999810218811, 2.010999917984009, -1.8021999597549438, -0.39250001311302185, 1.1358000040054321, -2.359999895095825, 2.1180999279022217, 0.4959000051021576, -0.7002999782562256, 2.5634000301361084, 0.06260000169277191, -1.531499981880188, 3.4133999347686768, 1.3621000051498413, 1.273900032043457, 1.8087999820709229, 1.579800009727478, 0.9157000184059143, 1.1922999620437622, 3.188699960708618, 0.5307000279426575, 2.8696000576019287, 2.785599946975708, -2.825700044631958, 1.089400053024292, 2.821000099182129, -1.4773000478744507, 0.6146000027656555, 3.8620998859405518, -1.8596999645233154, 2.321199893951416, 3.6356000900268555 ]

[ 1, 3, 1, 1, 2, 2, 1, 8, 1, 3, 14, 1, 3, 4, 1, 3, 13, 1, 4, 7, 1, 4, 6, 1, 4, 5, 1, 5, 17, 1, 5, 15, 1, 5, 16, 1, 6, 18, 1, 6, 20, 1, 6, 19, 1, 7, 22, 1, 7, 23, 1, 7, 21, 1, 8, 25, 1, 8, 9, 1, 8, 24, 1, 9, 10, 1, 9, 11, 1, 9, 12, 1, 10, 27, 1, 10, 26, 1, 10, 28, 1, 11, 29, 1, 11, 31, 1, 11, 30, 1, 12, 32, 1, 12, 34, 1, 12, 33, 1 ]

-421.3288

null

NIST

kJ/mol

null

-410.312328

kJ/mol

MOPAC_280/PM7_reference

2,2,6,6-Tetramethyl-4-piperidinone

280

0

1

O=C1CC(C)(C)NC(C1)(C)C

3.1.0

CC1(C)CC(=O)CC(C)(C)N1

2024.03.5

CC1(C)CC(=O)CC(C)(C)N1

20240905

[ "PM7" ]

2,2,6,6-Tetramethyl-4-piperidinone H=-65.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5026999711990356, 0, 0, 2.053100109100342, 0, 1.4541000127792358, 1.3767999410629272, 0.9854000210762024, 2.3250999450683594, -0.09740000218153, 1.0765000581741333, 2.269399881362915, -0.6446999907493591, 1.0865000486373901, 0.8144000172615051, -0.5008999705314636, 2.4045000076293945, 2.949700117111206, -0.7303000092506409, -0.08879999816417694, 3.0492000579833984, 3.550299882888794, 0.37959998846054077, 1.406599998474121, 1.9211000204086304, -1.4106999635696411, 2.0536999702453613, -0.6445000171661377, -0.8011000156402588, -0.6274999976158142, 1.8698999881744385, 0.8835999965667725, -0.5543000102043152, 1.8931000232696533, -0.8797000050544739, -0.5490999817848206, 1.8037999868392944, 1.9057999849319458, 2.2332000732421875, -1.7458000183105469, 0.9646000266075134, 0.8248000144958496, -0.459199994802475, 2.0659000873565674, 0.33640000224113464, -0.09480000287294388, 3.277400016784668, 2.4310998916625977, -1.589400053024292, 2.5155999660491943, 2.9820001125335693, -0.13529999554157257, 2.4326000213623047, 3.9844000339508057, -1.7682000398635864, 0.1281999945640564, 3.3185999393463135, -0.732699990272522, -1.0182000398635864, 2.469399929046631, -0.17219999432563782, -0.27970001101493835, 3.9749999046325684, 3.713599920272827, 1.374500036239624, 0.9832000136375427, 3.980299949645996, 0.37369999289512634, 2.4166998863220215, 4.119100093841553, -0.33480000495910645, 0.8026999831199646, 2.0469000339508057, -1.378600001335144, 3.143899917602539, 0.9401999711990356, -1.8530999422073364, 1.8494999408721924, 2.6761999130249023, -2.0901999473571777, 1.6469999551773071 ]

[ 1, 11, 2, 1, 2, 1, 1, 6, 1, 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 9, 1, 3, 10, 1, 3, 4, 1, 4, 14, 1, 4, 5, 1, 5, 6, 1, 5, 7, 1, 5, 8, 1, 6, 16, 1, 6, 15, 1, 7, 17, 1, 7, 18, 1, 7, 19, 1, 8, 21, 1, 8, 20, 1, 8, 22, 1, 9, 25, 1, 9, 23, 1, 9, 24, 1, 10, 28, 1, 10, 27, 1, 10, 26, 1 ]

-273.6336

null

NIST

kJ/mol

null

-287.08516

kJ/mol

MOPAC_281/PM7_reference

2,2-Bipyridyl

281

0

1

c1ccc(nc1)c1ccccn1

3.1.0

c1ccc(-c2ccccn2)nc1

2024.03.5

C1=CC=NC(=C1)C2=NC=CC=C2

20240905

[ "PM7" ]

2,2-Bipyridyl H=69.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 7, 6, 6, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "N", "C", "C", "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.392300009727478, 0, 0, 2.0752999782562256, 0, 1.2142000198364258, 1.333400011062622, 0.00039999998989515007, 2.4056999683380127, -0.020099999383091927, 0.0010000000474974513, 2.408799886703491, -0.6678000092506409, 0.0010000000474974513, 1.233199954032898, 1.9896999597549438, -0.00009999999747378752, 3.733799934387207, 3.343100070953369, -0.0008999999845400453, 3.7314999103546143, 3.9900999069213867, -0.00139999995008111, 4.907599925994873, 3.321700096130371, -0.0008999999845400453, 6.140500068664551, 1.9293999671936035, 0.00009999999747378752, 6.1392998695373535, 1.2470999956130981, 0.0005000000237487257, 4.924900054931641, -0.5605999827384949, 0, -0.9293000102043152, 1.9455000162124634, 0, -0.9387000203132629, 3.1666998863220215, -0.0003000000142492354, 1.2520999908447266, -1.7621999979019165, 0.0015999999595806003, 1.295799970626831, 5.084499835968018, -0.002099999925121665, 4.845399856567383, 1.375599980354309, 0.000699999975040555, 7.077600002288818, 0.155799999833107, 0.00139999995008111, 4.886499881744385, 3.8819000720977783, -0.001500000013038516, 7.070000171661377 ]

[ 1, 13, 1, 1, 2, 2, 1, 6, 1, 2, 14, 1, 2, 3, 1, 3, 15, 1, 3, 4, 2, 4, 5, 1, 4, 7, 1, 5, 6, 2, 6, 16, 1, 7, 8, 2, 7, 12, 1, 8, 9, 1, 9, 17, 1, 9, 10, 2, 10, 11, 1, 10, 20, 1, 11, 12, 2, 11, 18, 1, 12, 19, 1 ]

289.1144

null

NIST

kJ/mol

null

278.0268

kJ/mol

MOPAC_282/PM7_reference

2,2-Diacetoxypropane

282

0

1

CC(=O)OC(OC(=O)C)(C)C

3.1.0

CC(=O)OC(C)(C)OC(C)=O

2024.03.5

CC(=O)OC(C)(C)OC(=O)C

20240905

[ "PM7" ]

2,2-Diacetoxypropane HR=NIST H=-199.3

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 8, 6, 8, 6, 8, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "O", "C", "O", "C", "O", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5140000581741333, 0, 0, 2.203399896621704, 0, 1.3478000164031982, 2.0083999633789062, -1.086300015449524, -0.8082000017166138, 1.7807999849319458, -2.3659000396728516, -0.43529999256134033, 1.1753000020980835, -2.6731998920440674, 0.557699978351593, 2.3956000804901123, -3.27620005607605, -1.444200038909912, 2.0083999633789062, 1.0852999687194824, -0.8093000054359436, 1.7767000198364258, 2.365799903869629, -0.44190001487731934, 1.166700005531311, 2.6756999492645264, 0.5478000044822693, 2.3933000564575195, 3.273699998855591, -1.4519000053405762, -0.3991999924182892, 0.8828999996185303, 0.5231000185012817, -0.40230000019073486, 0.00559999980032444, -1.020300030708313, -0.3995000123977661, -0.8884000182151794, 0.5134999752044678, 3.2950000762939453, -0.007600000128149986, 1.2410000562667847, 1.9293999671936035, 0.8894000053405762, 1.9362000226974487, 1.9179999828338623, -0.8823000192642212, 1.9416999816894531, 1.9739999771118164, -3.1048998832702637, -2.4475998878479004, 3.4814000129699707, -3.108599901199341, -1.5259000062942505, 2.227799892425537, -4.3302001953125, -1.1747000217437744, 3.4786999225616455, 3.103100061416626, -1.53410005569458, 1.9707000255584717, 3.102799892425537, -2.454900026321411, 2.229099988937378, 4.328400135040283, -1.182800054550171 ]

[ 1, 13, 1, 1, 2, 1, 1, 14, 1, 1, 12, 1, 2, 8, 1, 2, 4, 1, 2, 3, 1, 3, 15, 1, 3, 16, 1, 3, 17, 1, 4, 5, 1, 5, 7, 1, 5, 6, 2, 7, 18, 1, 7, 19, 1, 7, 20, 1, 8, 9, 1, 9, 11, 1, 9, 10, 2, 11, 22, 1, 11, 21, 1, 11, 23, 1 ]

-833.8712

null

NIST

kJ/mol

null

-840.850112

kJ/mol

MOPAC_283/PM7_reference

2,2-Dimethyl butane

283

0

1

CCC(C)(C)C

3.1.0

CCC(C)(C)C

2024.03.5

CCC(C)(C)C

20240905

[ "PM7" ]

2,2-Dimethyl butane HR=NIST H=-44.35

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5362000465393066, 0, 0, 2.0820999145507812, 0, 1.4479999542236328, 1.6704000234603882, -1.2187000513076782, 2.272599935531616, 2.0520999431610107, -1.222000002861023, -0.7749999761581421, 2.035399913787842, 1.2799999713897705, -0.6976000070571899, -0.39899998903274536, -0.9214000105857849, 0.43619999289512634, -0.3986999988555908, 0.8392999768257141, 0.578000009059906, -0.3968000113964081, 0.07880000025033951, -1.0170999765396118, 1.742400050163269, 0.9211000204086304, 1.9594000577926636, 3.1867001056671143, 0.06440000236034393, 1.4148999452590942, 0.5817999839782715, -1.2913000583648682, 2.3705999851226807, 2.0250000953674316, -2.15120005607605, 1.8199000358581543, 2.0882999897003174, -1.1646000146865845, 3.2841999530792236, 3.144700050354004, -1.277500033378601, -0.7504000067710876, 1.6643999814987183, -2.154599905014038, -0.3522999882698059, 1.7450000047683716, -1.1854000091552734, -1.8248000144958496, 1.6864999532699585, 2.1793999671936035, -0.18140000104904175, 3.1284000873565674, 1.317199945449829, -0.73089998960495, 1.6747000217437744, 1.333799958229065, -1.7297999858856201 ]

[ 1, 9, 1, 1, 2, 1, 1, 7, 1, 1, 8, 1, 2, 5, 1, 2, 6, 1, 2, 3, 1, 3, 11, 1, 3, 10, 1, 3, 4, 1, 4, 13, 1, 4, 12, 1, 4, 14, 1, 5, 17, 1, 5, 15, 1, 5, 16, 1, 6, 20, 1, 6, 19, 1, 6, 18, 1 ]

-185.5604

null

NIST

kJ/mol

null

-163.548376

kJ/mol

MOPAC_284/PM7_reference

2,2-Dimethyl hexane

284

0

1

CCCCC(C)(C)C

3.1.0

CCCCC(C)(C)C

2024.03.5

CCCCC(C)(C)C

20240905

[ "PM7" ]

2,2-Dimethyl hexane HR=NIST H=-53.71

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5290000438690186, 0, 0, 2.077199935913086, 0, 1.4333000183105469, 3.6096999645233154, 0.001500000013038516, 1.423699975013733, 4.244900226593018, -0.00039999998989515007, 2.83270001411438, 3.8306000232696533, 1.2526999711990356, 3.6189000606536865, 3.8331000804901123, -1.2574000358581543, 3.6140999794006348, 5.776899814605713, 0.0006000000284984708, 2.664299964904785, -0.4009000062942505, -0.8830000162124634, 0.5098999738693237, -0.40070000290870667, 0.8842999935150146, 0.5077000260353088, -0.39590001106262207, -0.0010999999940395355, -1.0214999914169312, 1.9055999517440796, -0.8822000026702881, -0.5515000224113464, 1.905400037765503, 0.8830999732017517, -0.5503000020980835, 1.694100022315979, 0.8819000124931335, 1.9794000387191772, 1.6965999603271484, -0.883400022983551, 1.978700041770935, 3.974400043487549, -0.8794000148773193, 0.8615000247955322, 3.9721999168395996, 0.885699987411499, 0.8651000261306763, 4.070899963378906, 2.1666998863220215, 3.0660998821258545, 2.7546000480651855, 1.2616000175476074, 3.821700096130371, 4.345399856567383, 1.3037999868392944, 4.584000110626221, 2.7578001022338867, -1.2676000595092773, 3.819999933242798, 4.071300029754639, -2.1686999797821045, 3.0559000968933105, 4.3506999015808105, -1.312600016593933, 4.577499866485596, 6.11870002746582, -0.8815000057220459, 2.1136999130249023, 6.1178998947143555, 0.8866999745368958, 2.119800090789795, 6.281700134277344, -0.002199999988079071, 3.6359000205993652 ]

[ 1, 11, 1, 1, 2, 1, 1, 10, 1, 1, 9, 1, 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 4, 1, 3, 15, 1, 3, 14, 1, 4, 16, 1, 4, 17, 1, 4, 5, 1, 5, 8, 1, 5, 7, 1, 5, 6, 1, 6, 18, 1, 6, 19, 1, 6, 20, 1, 7, 22, 1, 7, 21, 1, 7, 23, 1, 8, 24, 1, 8, 25, 1, 8, 26, 1 ]

-224.72264

null

NIST

kJ/mol

null

-207.329752

kJ/mol

MOPAC_285/PM7_reference

2,2-Dimethyl pentane

285

0

1

CCCC(C)(C)C

3.1.0

CCCC(C)(C)C

2024.03.5

CCCC(C)(C)C

20240905

[ "PM7" ]

2,2-Dimethyl pentane HR=NIST H=-49.29

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5298000574111938, 0, 0, 2.0725998878479004, 0, 1.433899998664856, 3.615499973297119, -0.0024999999441206455, 1.5219999551773071, 4.197800159454346, -1.2604000568389893, 0.8592000007629395, 4.201900005340576, 1.249899983406067, 0.8525999784469604, 4.007299900054932, 0.0015999999595806003, 3.0125999450683594, -0.4007999897003174, -0.8831999897956848, 0.5095000267028809, -0.40059998631477356, 0.8841999769210815, 0.5078999996185303, -0.39480000734329224, -0.0007999999797903001, -1.0219999551773071, 1.9033000469207764, -0.8827999830245972, -0.5522000193595886, 1.9032000303268433, 0.8835999965667725, -0.5509999990463257, 1.6800999641418457, 0.8828999996185303, 1.9735000133514404, 1.67739999294281, -0.8812000155448914, 1.9744999408721924, 3.761399984359741, -2.1710000038146973, 1.2825000286102295, 4.006100177764893, -1.2717000246047974, -0.21860000491142273, 5.28249979019165, -1.3162000179290771, 0.9986000061035156, 4.014800071716309, 1.253600001335144, -0.22609999775886536, 3.765199899673462, 2.1642000675201416, 1.267300009727478, 5.286200046539307, 1.304800033569336, 0.9958000183105469, 3.6203999519348145, 0.8884000182151794, 3.524399995803833, 3.6161000728607178, -0.879800021648407, 3.5304999351501465, 5.095300197601318, -0.0008999999845400453, 3.1359000205993652 ]

[ 1, 10, 1, 1, 2, 1, 1, 9, 1, 1, 8, 1, 2, 11, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 3, 13, 1, 3, 14, 1, 4, 6, 1, 4, 5, 1, 4, 7, 1, 5, 16, 1, 5, 17, 1, 5, 15, 1, 6, 18, 1, 6, 20, 1, 6, 19, 1, 7, 23, 1, 7, 21, 1, 7, 22, 1 ]

-206.22936

null

NIST

kJ/mol

null

-185.765416

kJ/mol

MOPAC_286/PM7_reference

2,2-Dimethyl-propanamide

286

0

1

NC(=O)C(C)(C)C

3.1.0

CC(C)(C)C(N)=O

2024.03.5

CC(C)(C)C(=O)N

20240905

[ "PM7" ]

2,2-Dimethyl-propanamide H=-74.83 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 8, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "O", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5324000120162964, 0, 0, -0.5479000210762024, 0, -1.430799961090088, -0.517799973487854, -1.2300000190734863, 0.7540000081062317, -0.5062999725341797, 1.245300054550171, 0.7379000186920166, -1.1893999576568604, 1.2001999616622925, 1.7395000457763672, -0.16169999539852142, 2.4865000247955322, 0.2281000018119812, 1.9519000053405762, 0.8278999924659729, -0.5789999961853027, 1.9313000440597534, 0.0723000019788742, 1.020300030708313, 1.9225000143051147, -0.9294000267982483, -0.4334000051021576, -1.6431000232696533, 0.0737999975681305, -1.4388999938964844, -0.1551000028848648, 0.826200008392334, -2.030600070953369, -0.28360000252723694, -0.9302999973297119, -1.9492000341415405, -0.16599999368190765, -1.2366000413894653, 1.794700026512146, -1.6152000427246094, -1.2343000173568726, 0.8032000064849854, -0.19499999284744263, -2.16129994392395, 0.28029999136924744, 0.39169999957084656, 2.60509991645813, -0.5860000252723694, -0.47870001196861267, 3.315200090408325, 0.689300000667572 ]

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 8, 1, 2, 10, 1, 2, 9, 1, 3, 12, 1, 3, 13, 1, 3, 11, 1, 4, 16, 1, 4, 15, 1, 4, 14, 1, 5, 7, 1, 5, 6, 2, 7, 17, 1, 7, 18, 1 ]

-313.08872

null

NIST

kJ/mol

null

-299.059768

kJ/mol

MOPAC_287/PM7_reference

2,3,3-Trimethyl pentane

287

0

1

CCC(C(C)C)(C)C

3.1.0

CCC(C)(C)C(C)C

2024.03.5

CCC(C)(C)C(C)C

20240905

[ "PM7" ]

2,3,3-Trimethyl pentane HR=NIST H=-51.73

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5288000106811523, 0, 0, 2.1679000854492188, 0, 1.4141000509262085, 3.7184998989105225, 0.08550000190734863, 1.2380000352859497, 4.167600154876709, 1.440999984741211, 0.6736999750137329, 4.47760009765625, -0.1712000072002411, 2.547600030899048, 1.6361000537872314, 1.1766999959945679, 2.242300033569336, 1.8099000453948975, -1.3178999423980713, 2.1242001056671143, -0.40860000252723694, -0.8414000272750854, 0.5697000026702881, -0.40070000290870667, 0.9210000038146973, 0.43790000677108765, -0.38920000195503235, -0.07440000027418137, -1.0217000246047974, 1.895400047302246, -0.882099986076355, -0.5583999752998352, 1.8849999904632568, 0.883899986743927, -0.5638999938964844, 4.011300086975098, -0.7109000086784363, 0.5098000168800354, 3.6226000785827637, 1.7093000411987305, -0.23669999837875366, 4.012499809265137, 2.246000051498413, 1.4003000259399414, 5.234000205993652, 1.4255000352859497, 0.4239000082015991, 4.146999835968018, 0.5027999877929688, 3.3443000316619873, 4.34250020980835, -1.198799967765808, 2.8994998931884766, 5.553800106048584, -0.015699999406933784, 2.411900043487549, 2.1944000720977783, 1.292199969291687, 3.176800012588501, 1.7099000215530396, 2.1194000244140625, 1.6908999681472778, 0.583299994468689, 1.0317000150680542, 2.5065999031066895, 2.260699987411499, -2.178299903869629, 1.6204999685287476, 2.1514999866485596, -1.3177000284194946, 3.1642000675201416, 0.7268999814987183, -1.4780999422073364, 2.145699977874756 ]

[ 1, 11, 1, 1, 2, 1, 1, 10, 1, 1, 9, 1, 2, 13, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 3, 7, 1, 4, 14, 1, 4, 5, 1, 4, 6, 1, 5, 15, 1, 5, 17, 1, 5, 16, 1, 6, 20, 1, 6, 19, 1, 6, 18, 1, 7, 22, 1, 7, 23, 1, 7, 21, 1, 8, 24, 1, 8, 26, 1, 8, 25, 1 ]

-216.43832

null

NIST

kJ/mol

null

-193.727568

kJ/mol

MOPAC_288/PM7_reference

2,3,4,5,6-Pentafluorotoluene

288

0

1

Fc1c(C)c(F)c(c(c1F)F)F

3.1.0

Cc1c(F)c(F)c(F)c(F)c1F

2024.03.5

CC1=C(C(=C(C(=C1F)F)F)F)F

20240905

[ "PM7" ]

2,3,4,5,6-Pentafluorotoluene H=-201.6 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 6, 6, 6, 6, 6, 6, 6, 9, 9, 9, 9, 9, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "F", "F", "F", "F", "F", "H", "H", "H" ]

[ 0, 0, 0, 1.3975000381469727, 0, 0, 2.09089994430542, 0, 1.2129000425338745, 1.3722000122070312, 0.00019999999494757503, 2.40910005569458, -0.027799999341368675, 0.0006000000284984708, 2.384500026702881, -0.7483000159263611, 0.0006000000284984708, 1.1856000423431396, -2.23009991645813, 0.0015999999595806003, 1.1369999647140503, -0.6233999729156494, 0.0008999999845400453, -1.1628999710083008, 2.059000015258789, 0.0005000000237487257, -1.1390999555587769, 3.4072000980377197, -0.0003000000142492354, 1.2266000509262085, 2.0099000930786133, -0.00009999999747378752, 3.5618999004364014, -0.6615999937057495, 0.0010999999940395355, 3.5415000915527344, -2.6191000938415527, -0.8761000037193298, 0.592199981212616, -2.6178998947143555, 0.8956999778747559, 0.6186000108718872, -2.7109999656677246, -0.013399999588727951, 2.1257998943328857 ]

[ 1, 8, 1, 1, 2, 2, 1, 6, 1, 2, 9, 1, 2, 3, 1, 3, 10, 1, 3, 4, 2, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 12, 1, 6, 7, 1, 7, 13, 1, 7, 14, 1, 7, 15, 1 ]

-843.4944

null

NIST

kJ/mol

null

-860.339184

kJ/mol

MOPAC_289/PM7_reference

2,3,4,5-Tetramethylbenzoic acid

289

0

1

OC(=O)c1cc(C)c(c(c1C)C)C

3.1.0

Cc1cc(C(=O)O)c(C)c(C)c1C

2024.03.5

CC1=CC(=C(C)C(=C1C)C)C(=O)O

20240905

[ "PM7" ]

2,3,4,5-Tetramethylbenzoic acid H=-95.29 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.398300051689148, 0, 0, 2.0813000202178955, 0, 1.2319999933242798, 1.36899995803833, -0.07450000196695328, 2.4339001178741455, -0.03739999979734421, -0.08590000122785568, 2.4161999225616455, -0.7110999822616577, -0.03290000185370445, 1.2031999826431274, -0.7771000266075134, 0.03400000184774399, -1.2467999458312988, -1.9594000577926636, 0.6901999711990356, -1.0608999729156494, -0.5289000272750854, -0.4246000051498413, -2.3338000774383545, 2.0536999702453613, -0.15209999680519104, 3.7588999271392822, -0.8233000040054321, -0.14650000631809235, 3.683300018310547, 3.574399948120117, 0.08229999989271164, 1.2312999963760376, 2.1637001037597656, 0.01720000058412552, -1.2786999940872192, -1.8037999868392944, -0.017400000244379044, 1.184000015258789, -2.5153000354766846, 0.722100019454956, -1.877500057220459, 1.8214999437332153, 0.7293999791145325, 4.3755998611450195, 3.146699905395508, -0.2167000025510788, 3.689500093460083, 1.7271000146865845, -1.041100025177002, 4.320499897003174, -0.579800009727478, -1.0472999811172485, 4.265600204467773, -1.9076999425888062, -0.16509999334812164, 3.506500005722046, -0.6191999912261963, 0.7253000140190125, 4.322400093078613, 3.977799892425537, 0.5004000067710876, 2.1635000705718994, 3.9521000385284424, 0.7325000166893005, 0.4287000000476837, 4.021900177001953, -0.9135000109672546, 1.0952999591827393, 2.413100004196167, 1.0470999479293823, -1.5750999450683594, 1.6081000566482544, -0.4316999912261963, -2.1203999519348145, 3.101599931716919, -0.5519999861717224, -1.216599941253662 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 10, 1, 5, 6, 2, 5, 11, 1, 6, 14, 1, 7, 9, 2, 7, 8, 1, 8, 15, 1, 10, 17, 1, 10, 18, 1, 10, 16, 1, 11, 20, 1, 11, 19, 1, 11, 21, 1, 12, 23, 1, 12, 24, 1, 12, 22, 1, 13, 26, 1, 13, 25, 1, 13, 27, 1 ]

-398.69336

null

NIST

kJ/mol

null

-418.282848

kJ/mol

MOPAC_290/PM7_reference

2,3,4,6-Tetramethylbenzoic acid

290

0

1

OC(=O)c1c(C)cc(c(c1C)C)C

3.1.0

Cc1cc(C)c(C(=O)O)c(C)c1C

2024.03.5

CC1=CC(=C(C)C(=C1C(=O)O)C)C

20240905

[ "INT", "PM7" ]

2,3,4,6-Tetramethylbenzoic acid H=-95.15 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.401900053024292, 0, 0, 2.0864999294281006, 0, 1.2201999425888062, 1.3535000085830688, 0.001500000013038516, 2.4195001125335693, -0.0406000018119812, 0.0035000001080334187, 2.4005000591278076, -0.7307000160217285, 0.004399999976158142, 1.1891000270843506, -0.7177000045776367, -0.018799999728798866, -1.285599946975708, -1.089400053024292, 1.2405999898910522, -1.6478999853134155, -0.9897000193595886, -0.9537000060081482, -1.9926999807357788, 2.055000066757202, 0.0017000000225380063, 3.7369000911712646, -2.2200000286102295, 0.012500000186264515, 1.1629999876022339, 3.576900005340576, -0.0019000000320374966, 1.2928999662399292, 2.093100070953369, 0.002300000051036477, -1.3220000267028809, -0.5956000089645386, 0.006500000134110451, 3.335700035095215, -1.5753999948501587, 1.2741999626159668, -2.507699966430664, 2.73009991645813, 0.8652999997138977, 3.8324999809265137, 2.66510009765625, -0.9056000113487244, 3.8635001182556152, 1.3621000051498413, 0.04259999841451645, 4.5879998207092285, -2.6182000637054443, -0.8522999882698059, 0.6080999970436096, -2.6010000705718994, 0.9211000204086304, 0.6675000190734863, -2.6651999950408936, -0.018200000748038292, 2.1659998893737793, 3.950900077819824, 0.8991000056266785, 1.8021999597549438, 4.063899993896484, -0.03060000017285347, 0.30889999866485596, 3.947700023651123, -0.8748000264167786, 1.8509999513626099, 1.829200029373169, 0.8992999792098999, -1.9052000045776367, 1.8032000064849854, -0.8770999908447266, -1.9226000308990479, 3.1882998943328857, -0.01489999983459711, -1.249400019645691 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 10, 1, 5, 6, 2, 5, 14, 1, 6, 11, 1, 7, 9, 2, 7, 8, 1, 8, 15, 1, 10, 16, 1, 10, 17, 1, 10, 18, 1, 11, 19, 1, 11, 20, 1, 11, 21, 1, 12, 23, 1, 12, 22, 1, 12, 24, 1, 13, 26, 1, 13, 25, 1, 13, 27, 1 ]

-398.1076

null

NIST

kJ/mol

null

-422.341328

kJ/mol

MOPAC_291/PM7_reference

2,3,4-Trimethyl pentane

291

0

1

CC(C(C)C)C(C)C

3.1.0

CC(C)C(C)C(C)C

2024.03.5

CC(C)C(C)C(C)C

20240905

[ "PM7" ]

2,3,4-Trimethyl pentane HR=NIST H=-51.97

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5319000482559204, 0, 0, 2.166300058364868, 0, 1.4168000221252441, 2.2527999877929688, 1.4362000226974487, 2, 0.9681000113487244, 1.9104000329971313, 2.685800075531006, 3.4195001125335693, 1.5216000080108643, 2.997999906539917, 2.035399913787842, -1.2151000499725342, -0.7964000105857849, 1.479099988937378, -0.9824000000953674, 2.368299961090088, -0.40310001373291016, -0.9406999945640564, 0.3894999921321869, -0.4052000045776367, 0.8148000240325928, 0.6100000143051147, -0.3889000117778778, 0.1264999955892563, -1.0164999961853027, 1.8779000043869019, 0.9235000014305115, -0.527899980545044, 3.224400043487549, -0.3522000014781952, 1.2889000177383423, 2.472100019454956, 2.135499954223633, 1.1548000574111938, 0.09489999711513519, 1.7929999828338623, 2.0341999530792236, 0.7714999914169312, 1.3473999500274658, 3.60479998588562, 1.0377000570297241, 2.9690001010894775, 2.958400011062622, 3.27620005607605, 0.8342999815940857, 3.838200092315674, 4.3734002113342285, 1.2732000350952148, 2.522700071334839, 3.5104000568389893, 2.531599998474121, 3.4112000465393066, 3.124799966812134, -1.2021000385284424, -0.9014000296592712, 1.7594000101089478, -2.1549999713897705, -0.3073999881744385, 1.6073999404907227, -1.2302000522613525, -1.8041000366210938, 1.9860999584197998, -1.0098999738693237, 3.338900089263916, 0.4341999888420105, -0.7110999822616577, 2.5513999462127686, 1.4881000518798828, -1.9982000589370728, 1.9589999914169312 ]

[ 1, 11, 1, 1, 2, 1, 1, 9, 1, 1, 10, 1, 2, 7, 1, 2, 12, 1, 2, 3, 1, 3, 13, 1, 3, 4, 1, 3, 8, 1, 4, 14, 1, 4, 5, 1, 4, 6, 1, 5, 15, 1, 5, 17, 1, 5, 16, 1, 6, 19, 1, 6, 20, 1, 6, 18, 1, 7, 23, 1, 7, 21, 1, 7, 22, 1, 8, 26, 1, 8, 25, 1, 8, 24, 1 ]

-217.44248

null

NIST

kJ/mol

null

-191.058176

kJ/mol

MOPAC_292/PM7_reference

2,3,4-Trimethylbenzoic acid

292

0

1

OC(=O)c1ccc(c(c1C)C)C

3.1.0

Cc1ccc(C(=O)O)c(C)c1C

2024.03.5

CC1=C(C)C(=C(C=C1)C(=O)O)C

20240905

[ "PM7" ]

2,3,4-Trimethylbenzoic acid H=-90.18 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4035999774932861, 0, 0, 2.086699962615967, 0, 1.2283999919891357, 1.365399956703186, 0, 2.431299924850464, -0.03240000084042549, 0.002400000113993883, 2.416300058364868, -0.7099000215530396, 0.0024999999441206455, 1.208299994468689, -0.8476999998092651, -0.007600000128149986, -1.1983000040054321, -0.1687999963760376, -0.031700000166893005, -2.378499984741211, -2.055999994277954, 0.00139999995008111, -1.2273000478744507, 2.139400005340576, 0.0010999999940395355, -1.2937999963760376, 2.0690999031066895, -0.003599999938160181, 3.7467000484466553, 3.5780999660491943, -0.009200000204145908, 1.3062000274658203, -0.588699996471405, 0.0031999999191612005, 3.3512001037597656, -1.805400013923645, 0.003599999938160181, 1.1916999816894531, -0.7754999995231628, -0.04520000144839287, -3.161900043487549, 1.8593000173568726, 0.8722000122070312, -1.9119999408721924, 1.8956999778747559, -0.8950999975204468, -1.8910000324249268, 3.2314999103546143, 0.02590000070631504, -1.1929999589920044, 2.676500082015991, -0.913100004196167, 3.8717000484466553, 1.378000020980835, 0.03929999843239784, 4.599699974060059, 2.748300075531006, 0.8568000197410583, 3.8440001010894775, 3.9542999267578125, 0.8385000228881836, 1.8981000185012817, 4.071800231933594, 0.05609999969601631, 0.32679998874664307, 3.94350004196167, -0.9322999715805054, 1.781000018119812 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 13, 1, 6, 14, 1, 7, 8, 1, 7, 9, 2, 8, 15, 1, 10, 16, 1, 10, 17, 1, 10, 18, 1, 11, 21, 1, 11, 19, 1, 11, 20, 1, 12, 23, 1, 12, 24, 1, 12, 22, 1 ]

-377.31312

null

NIST

kJ/mol

null

-382.861104

kJ/mol

MOPAC_293/PM7_reference

2,3,4-Trithiapentane

293

0

1

CSSSC

3.1.0

CSSSC

2024.03.5

CSSSC

20240905

[ "PM7" ]

2,3,4-Trithiapentane H=-3 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 16, 16, 16, 6, 1, 1, 1, 1, 1, 1 ]

[ "C", "S", "S", "S", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8131999969482422, 0, 0, 2.496500015258789, 0, 1.8651000261306763, 2.5255000591278076, -1.7152999639511108, 2.8659000396728516, 3.9618000984191895, -2.7039999961853027, 2.3684000968933105, 4.906400203704834, -2.155600070953369, 2.461899995803833, 4.013999938964844, -3.5787999629974365, 3.031599998474121, 3.8787999153137207, -3.069200038909912, 1.3379000425338745, -0.42329999804496765, 0.821399986743927, 0.5899999737739563, -0.33649998903274536, 0.12439999729394913, -1.038699984550476, -0.4163999855518341, -0.9417999982833862, 0.3765000104904175 ]

[ 1, 10, 1, 1, 2, 1, 1, 11, 1, 1, 9, 1, 2, 3, 1, 3, 4, 1, 4, 5, 1, 5, 8, 1, 5, 6, 1, 5, 7, 1 ]

-12.552

null

WHSMC03

kJ/mol

null

-27.187632

kJ/mol

MOPAC_294/PM7_reference

2,3,5,6-Tetrachloro-1,4-benzoquinone

294

0

1

ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl

3.1.0

O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl

2024.03.5

C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl

20240905

[ "PM7" ]

2,3,5,6-Tetrachloro-1,4-benzoquinone H=-44.4 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 17, 6, 6, 6, 6, 6, 6, 8, 8, 17, 17, 17 ]

[ "Cl", "C", "C", "C", "C", "C", "C", "O", "O", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.6825000047683716, 0, 0, 2.3076999187469482, 0, 1.350100040435791, 3.7955000400543213, -0.0005000000237487257, 1.3420000076293945, 4.512800216674805, -0.0020000000949949026, 0.21320000290870667, 3.8873000144958496, -0.0032999999821186066, -1.1368000507354736, 2.3994998931884766, -0.0013000000035390258, -1.1289000511169434, 1.6633000373840332, 0.0006000000284984708, 2.3642001152038574, 4.531099796295166, -0.006500000134110451, -2.15120005607605, 4.509799957275391, 0.0006000000284984708, 2.865499973297119, 6.195300102233887, -0.002099999925121665, 0.21199999749660492, 1.6848000288009644, -0.00039999998989515007, -2.6521999835968018 ]

[ 1, 2, 1, 2, 7, 2, 2, 3, 1, 3, 4, 1, 3, 8, 2, 4, 5, 2, 4, 10, 1, 5, 6, 1, 5, 11, 1, 6, 9, 2, 6, 7, 1, 7, 12, 1 ]

-185.7696

null

WHSMC03

kJ/mol

null

-213.4886

kJ/mol

MOPAC_295/PM7_reference

2,3,5,6-Tetramethylbenzoic acid

295

0

1

Cc1cc(C)c(c(c1C)C(=O)O)C

3.1.0

Cc1cc(C)c(C)c(C(=O)O)c1C

2024.03.5

CC1=CC(=C(C)C(=C1C)C(=O)O)C

20240905

[ "PM7" ]

2,3,5,6-Tetramethylbenzoic acid H=-95.63 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.01730000041425228, 0.011099999770522118, 0.00430000014603138, 1.4147000312805176, 0.017400000244379044, 0.06310000270605087, 2.0734000205993652, 1.2524000406265259, 0.08959999680519104, 1.3214999437332153, 2.4284000396728516, 0.053199999034404755, -0.0729999989271164, 2.414099931716919, -0.009600000455975533, -0.7425000071525574, 1.1850999593734741, -0.03689999878406525, -0.6875, -1.2853000164031982, 0.0066999997943639755, -0.8720999956130981, -1.7345000505447388, -1.2653000354766846, -1.0852999687194824, -1.9322999715805054, 0.9401000142097473, -0.7785000205039978, 3.728600025177002, -0.04639999940991402, -2.226799964904785, 1.0657999515533447, -0.10660000145435333, 3.558199882507324, 1.3837000131607056, 0.15440000593662262, 2.13100004196167, -1.2898000478744507, 0.094200000166893, 1.839900016784668, 3.3875999450683594, 0.07479999959468842, -1.3428000211715698, -2.6022000312805176, -1.3106000423431396, -1.8720999956130981, 3.6379001140594482, -0.08240000158548355, -0.48100000619888306, 4.3144001960754395, -0.9290000200271606, -0.5407000184059143, 4.331399917602539, 0.8428000211715698, -2.622299909591675, 0.5052000284194946, 0.7572000026702881, -2.538300037384033, 0.5299000144004822, -1.0183000564575195, -2.745800018310547, 2.0332999229431152, -0.11680000275373459, 3.86680006980896, 1.9515999555587769, 1.044700026512146, 3.9470999240875244, 1.916100025177002, -0.7265999913215637, 4.0817999839782715, 0.41929998993873596, 0.19750000536441803, 1.919700026512146, -1.878100037574768, -0.8134999871253967, 1.8174999952316284, -1.8960000276565552, 0.960099995136261, 3.222599983215332, -1.1916999816894531, 0.1589999943971634 ]

[ 1, 6, 2, 1, 7, 1, 1, 2, 1, 2, 3, 2, 2, 13, 1, 3, 4, 1, 3, 12, 1, 4, 5, 2, 4, 14, 1, 5, 10, 1, 5, 6, 1, 6, 11, 1, 7, 8, 1, 7, 9, 2, 8, 15, 1, 10, 17, 1, 10, 16, 1, 10, 18, 1, 11, 20, 1, 11, 21, 1, 11, 19, 1, 12, 23, 1, 12, 24, 1, 12, 22, 1, 13, 25, 1, 13, 27, 1, 13, 26, 1 ]

-400.11592

null

NIST

kJ/mol

null

-416.308

kJ/mol

MOPAC_296/PM7_reference

2,3,5-Trimethylbenzoic acid

296

0

1

Cc1cc(C)c(c(c1)C(=O)O)C

3.1.0

Cc1cc(C)c(C)c(C(=O)O)c1

2024.03.5

CC1=CC(=C(C)C(=C1)C(=O)O)C

20240905

[ "PM7" ]

2,3,5-Trimethylbenzoic acid H=-91.35 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.12770000100135803, -0.0706000030040741, -0.10660000145435333, 1.5088000297546387, 0.006300000008195639, 0.12189999967813492, 2.1054999828338623, 1.2767000198364258, 0.20589999854564667, 1.323099970817566, 2.42330002784729, 0.08540000021457672, -0.05620000138878822, 2.3373000621795654, -0.125, -0.6514000296592712, 1.0841000080108643, -0.22579999268054962, -0.5299999713897705, -1.3795000314712524, -0.22169999778270721, -1.7659000158309937, -1.267699956893921, -0.7888000011444092, -0.13130000233650208, -2.470599889755249, 0.10199999809265137, 2.3050999641418457, -1.2404999732971191, 0.27880001068115234, -0.8716999888420105, 3.5790998935699463, -0.2451000064611435, 3.574199914932251, 1.430799961090088, 0.42239999771118164, 1.7883000373840332, 3.405900001525879, 0.15710000693798065, -1.7271000146865845, 0.9991000294685364, -0.39800000190734863, -2.2291998863220215, -2.1368000507354736, -0.8751000165939331, 2.1916000843048096, -1.90910005569458, -0.5909000039100647, 1.9514000415802002, -1.8265000581741333, 1.1474000215530396, 3.3784000873565674, -1.073699951171875, 0.4196999967098236, -0.7020999789237976, 4.258399963378906, 0.6028000116348267, -1.950700044631958, 3.3733999729156494, -0.28119999170303345, -0.6211000084877014, 4.133900165557861, -1.1619000434875488, 3.8910000324249268, 2.4820001125335693, 0.4318000078201294, 4.152699947357178, 0.9345999956130981, -0.3718000054359436, 3.888200044631958, 0.9976000189781189, 1.3838000297546387 ]

[ 1, 6, 2, 1, 7, 1, 1, 2, 1, 2, 3, 2, 2, 10, 1, 3, 4, 1, 3, 12, 1, 4, 5, 2, 4, 13, 1, 5, 11, 1, 5, 6, 1, 6, 14, 1, 7, 8, 1, 7, 9, 2, 8, 15, 1, 10, 16, 1, 10, 18, 1, 10, 17, 1, 11, 21, 1, 11, 20, 1, 11, 19, 1, 12, 23, 1, 12, 22, 1, 12, 24, 1 ]

-382.2084

null

NIST

kJ/mol

null

-390.8902

kJ/mol

MOPAC_297/PM7_reference

2,3,6-Trimethylbenzoic acid

297

0

1

Cc1ccc(c(c1C)C(=O)O)C

3.1.0

Cc1ccc(C)c(C(=O)O)c1C

2024.03.5

CC1=CC=C(C)C(=C1C)C(=O)O

20240905

[ "PM7" ]

2,3,6-Trimethylbenzoic acid H=-88.72 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4012000560760498, 0, 0, 2.079400062561035, 0, 1.2264000177383423, 1.3476999998092651, -0.03009999915957451, 2.415800094604492, -0.042899999767541885, -0.04540000110864639, 2.403899908065796, -0.7328000068664551, -0.02449999935925007, 1.1907999515533447, -0.7084000110626221, 0.004699999932199717, -1.2908999919891357, -1.3960000276565552, 1.167099952697754, -1.4681999683380127, -0.7365000247955322, -0.8445000052452087, -2.1440000534057617, 2.125200033187866, 0.01140000019222498, -1.3026000261306763, -2.22189998626709, -0.03720000013709068, 1.1712000370025635, 3.569700002670288, 0.024800000712275505, 1.292099952697754, 1.8736000061035156, -0.04270000010728836, 3.370699882507324, -0.5924999713897705, -0.06970000267028809, 3.342099905014038, -1.8746000528335571, 1.2120000123977661, -2.3315000534057617, 1.9610999822616577, 0.9569000005722046, -1.8423000574111938, 1.7740000486373901, -0.8030999898910522, -1.9616999626159668, 3.210099935531616, -0.11630000174045563, -1.2043999433517456, -2.6120998859405518, -0.9261000156402588, 0.6523000001907349, -2.618499994277954, 0.8471999764442444, 0.6431999802589417, -2.662600040435791, -0.03290000185370445, 2.1767001152038574, 3.947200059890747, 0.06689999997615814, 2.3222999572753906, 3.980600118637085, 0.9013000130653381, 0.7689999938011169, 4.006100177764893, -0.8741000294685364, 0.8306999802589417 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 13, 1, 5, 6, 2, 5, 14, 1, 6, 11, 1, 7, 9, 2, 7, 8, 1, 8, 15, 1, 10, 17, 1, 10, 16, 1, 10, 18, 1, 11, 20, 1, 11, 19, 1, 11, 21, 1, 12, 23, 1, 12, 24, 1, 12, 22, 1 ]

-371.20448

null

NIST

kJ/mol

null

-387.62668

kJ/mol

MOPAC_298/PM7_reference

2,3-Butanediol, 2,3-dimethyl-, monoformate

298

0

1

O=COC(C(O)(C)C)(C)C

3.1.0

CC(C)(O)C(C)(C)OC=O

2024.03.5

CC(C)(C(C)(C)OC=O)O

20240905

[ "PM7" ]

2,3-Butanediol, 2,3-dimethyl-, monoformate HR=NIST H=-161.7

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 8, 6, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "O", "C", "C", "O", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5276000499725342, 0, 0, 2.0796000957489014, 0, 1.4241000413894653, 2, -1.1466000080108643, -0.6924999952316284, 2.11899995803833, 1.1753000020980835, -0.8593000173568726, 1.5515999794006348, 1.1783000230789185, -2.2741000652313232, 1.6383999586105347, 2.3164000511169434, -0.13600000739097595, 3.6431000232696533, 1.1591999530792236, -0.8579000234603882, 1.948199987411499, 3.5631000995635986, -0.5802000164985657, 1.5190000534057617, 4.486100196838379, 0.05990000069141388, -0.3869999945163727, 0.9921000003814697, 0.2761000096797943, -0.3995000123977661, -0.24979999661445618, -0.9897000193595886, -0.4108999967575073, -0.722000002861023, 0.711899995803833, 3.1461000442504883, -0.2529999911785126, 1.4390000104904175, 1.961899995803833, 0.9912999868392944, 1.886199951171875, 1.5635000467300415, -0.7222999930381775, 2.063999891281128, 1.6957999467849731, -1.9645999670028687, -0.2603999972343445, 1.6093000173568726, 0.16500000655651093, -2.704400062561035, 0.49570000171661377, 1.4759999513626099, -2.2843000888824463, 2.094899892807007, 1.844599962234497, -2.949399948120117, 4.047900199890137, 1.4450000524520874, 0.120899997651577, 4.009500026702881, 0.14329999685287476, -1.0788999795913696, 4.076300144195557, 1.826799988746643, -1.6075999736785889, 2.558799982070923, 3.632200002670288, -1.4780999422073364 ]

[ 1, 12, 1, 1, 2, 1, 1, 11, 1, 1, 13, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1, 3, 14, 1, 3, 15, 1, 3, 16, 1, 4, 17, 1, 5, 6, 1, 5, 8, 1, 5, 7, 1, 6, 20, 1, 6, 18, 1, 6, 19, 1, 7, 9, 1, 8, 23, 1, 8, 22, 1, 8, 21, 1, 9, 24, 1, 9, 10, 2 ]

-676.5528

null

NIST

kJ/mol

null

-651.649632

kJ/mol

MOPAC_299/PM7_reference

2,3-Dihydro-5-methyl-furan

299

0

1

CC1=CCCO1

3.1.0

CC1=CCCO1

2024.03.5

CC1=CCCO1

20240905

[ "PM7" ]

2,3-Dihydro-5-methyl-furan H=-31.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 8, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.378000020980835, 0, 0, 1.9449000358581543, 0, 1.3597999811172485, 1.9204000234603882, 0.0006000000284984708, -1.230299949645996, 0.823199987411499, 0.0013000000035390258, -2.2585999965667725, -0.44510000944137573, 0.0007999999797903001, -1.3767000436782837, 1.621500015258789, 0.8884999752044678, 1.9277000427246094, 1.6086000204086304, -0.8801000118255615, 1.93340003490448, 3.0441999435424805, -0.008100000210106373, 1.347499966621399, 2.949399948120117, 0.0005000000237487257, -1.507699966430664, 0.8762999773025513, -0.8827999830245972, -2.9156999588012695, 0.8758000135421753, 0.8870999813079834, -2.913599967956543, -1.059499979019165, -0.9038000106811523, -1.4840999841690063, -1.0592999458312988, 0.9056000113487244, -1.4830000400543213 ]

[ 1, 6, 1, 1, 2, 1, 2, 4, 2, 2, 3, 1, 3, 9, 1, 3, 7, 1, 3, 8, 1, 4, 5, 1, 4, 10, 1, 5, 11, 1, 5, 12, 1, 5, 6, 1, 6, 13, 1, 6, 14, 1 ]

-130.1224

null

NIST

kJ/mol

null

-150.385512

kJ/mol

MOPAC_300/PM7_reference

2,3-Dihydro-benzofuran

300

0

1

c1ccc2c(c1)OCC2

3.1.0

c1ccc2c(c1)CCO2

2024.03.5

C1COC2=C1C=CC=C2

20240905

[ "PM7" ]

2,3-Dihydro-benzofuran H=-11.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 6, 6, 6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 6, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H", "C", "H", "H" ]

[ 0, 0, 0, 1.4104000329971313, 0, 0, 2.0917000770568848, 0, 1.1979999542236328, 1.3464000225067139, -0.000699999975040555, 2.3873000144958496, -0.045899998396635056, -0.0013000000035390258, 2.3652000427246094, -0.7560999989509583, -0.0003000000142492354, 1.1583000421524048, -0.5422000288963318, 0.000699999975040555, -1.2513999938964844, 0.5507000088691711, -0.0008999999845400453, -2.2070999145507812, 3.177799940109253, 0.0006000000284984708, 1.2293000221252441, 1.8698999881744385, -0.0008999999845400453, 3.3401999473571777, -0.6000999808311462, -0.0019000000320374966, 3.303800106048584, -1.839400053024292, -0.0003000000142492354, 1.1312999725341797, 0.39879998564720154, 0.9031999707221985, -2.814199924468994, 0.39980000257492065, -0.907800018787384, -2.810499906539917, 1.882099986076355, 0.0010999999940395355, -1.4184999465942383, 2.4990999698638916, 0.8870999813079834, -1.6497000455856323, 2.502500057220459, -0.8823000192642212, -1.6505000591278076 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 15, 1, 2, 3, 1, 3, 9, 1, 3, 4, 2, 4, 5, 1, 4, 10, 1, 5, 6, 2, 5, 11, 1, 6, 12, 1, 7, 8, 1, 8, 13, 1, 8, 14, 1, 8, 15, 1, 15, 17, 1, 15, 16, 1 ]

-46.4424

null

NIST

kJ/mol

null

-62.182608

kJ/mol