molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_1/PM7_reference

((Me)3SiCH2)4Ti

1

0

1

C[Si](C[Ti](C[Si](C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C)(C)C

3.1.0

C[Si](C)(C)C[Ti](C[Si](C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C

2024.03.5

C[Si](C)(C)C[Ti](C[Si](C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C

20240905

[ "PM7" ]

((Me)3SiCH2)4Ti H=-163.6 HR=WPCT05

[ 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 ]

[ 22, 14, 6, 6, 6, 6, 14, 14, 14, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 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, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Ti", "Si", "C", "C", "C", "C", "Si", "Si", "Si", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "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", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

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

-684.5024

null

WPCT05

kJ/mol

null

-624.989184

kJ/mol

MOPAC_2/PM7_reference

(1-Methylpropyl) benzene

2

0

1

CCC(c1ccccc1)C

3.1.0

CCC(C)c1ccccc1

2024.03.5

CCC(C)C1=CC=CC=C1

20240905

[ "PM7" ]

(1-Methylpropyl) benzene H=-4.17 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, 6, 6, 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" ]

[ 0, 0, 0, 1.3971999883651733, 0, 0, 2.098299980163574, 0, 1.2029000520706177, 1.40910005569458, -0.0008999999845400453, 2.414599895477295, 0.01600000075995922, -0.0015999999595806003, 2.418600082397461, -0.6870999932289124, -0.0010000000474974513, 1.2157000303268433, -0.7720000147819519, 0.0020000000949949026, -1.2940000295639038, -0.5078999996185303, 1.3121999502182007, -2.0464999675750732, -0.3815999925136566, -1.2293000221252441, -2.1379001140594482, -1.3969999551773071, -1.4976999759674072, -3.2471001148223877, 1.9394999742507935, 0.0024999999441206455, -0.9430000185966492, 3.1863999366760254, 0.000699999975040555, 1.1964000463485718, 1.957200050354004, -0.0010000000474974513, 3.3533999919891357, -0.5253999829292297, -0.0026000000070780516, 3.362499952316284, -1.7747999429702759, -0.00139999995008111, 1.2273000478744507, -1.8687000274658203, -0.061000000685453415, -1.0758999586105347, -0.7666000127792358, 2.1796000003814697, -1.427899956703186, 0.5457000136375427, 1.4129999876022339, -2.3280999660491943, -1.1026999950408936, 1.368299961090088, -2.9644999504089355, 0.6262999773025513, -1.0887000560760498, -2.570199966430664, -0.304500013589859, -2.1161999702453613, -1.4785000085830688, -2.3940000534057617, -1.6990000009536743, -2.839600086212158, -1.4836000204086304, -0.6448000073432922, -3.92930006980896, -1.105299949645996, -2.3682000637054443, -3.8457999229431152 ]

[ 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, 9, 1, 7, 8, 1, 7, 16, 1, 8, 19, 1, 8, 18, 1, 8, 17, 1, 9, 10, 1, 9, 20, 1, 9, 21, 1, 10, 23, 1, 10, 24, 1, 10, 22, 1 ]

-17.44728

null

NIST

kJ/mol

null

-6.209056

kJ/mol

MOPAC_3/PM7_reference

(1-Methylpropyl) urea

3

0

1

CC(NC(=O)N)CC

3.1.0

CCC(C)NC(N)=O

2024.03.5

CCC(C)NC(=O)N

20240905

[ "PM7" ]

(1-Methylpropyl) urea H=-73.38 HR=NIST

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

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

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

[ 0, 0, 0, 1.3961999416351318, 0, 0, 1.8944000005722046, 0, 0.8776999711990356, 2.066499948501587, 0.7121000289916992, -1.1088000535964966, -0.6025000214576721, -0.47870001196861267, 1.1764999628067017, -0.11129999905824661, -1.1146999597549438, 1.770300030708313, -1.5950000286102295, -0.6409000158309937, 1.1263999938964844, -0.6725000143051147, 0.3711000084877014, -0.942799985408783, 1.4593000411987305, 0.5515000224113464, -2.0425000190734863, 2.157900094985962, 2.217900037765503, -0.8136000037193298, 3.4779000282287598, 0.11429999768733978, -1.2970000505447388, 4.056000232696533, 0.7616999745368958, -1.9840999841690063, 4.031300067901611, 0.1200999990105629, -0.34040001034736633, 3.407399892807007, -1.3040000200271606, -1.8588000535964966, 2.7551000118255615, 2.4293999671936035, 0.07720000296831131, 1.1563999652862549, 2.641900062561035, -0.6557999849319458, 2.605299949645996, 2.7574000358581543, -1.6548999547958374, 2.8101999759674072, -1.958400011062622, -1.2107000350952148, 4.40369987487793, -1.7479000091552734, -1.9528000354766846, 2.9400999546051025, -1.3213000297546387, -2.8505001068115234 ]

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

-307.02192

null

NIST

kJ/mol

null

-295.36948

kJ/mol

MOPAC_4/PM7_reference

(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile

4

0

1

N#CC1CC2CCC1C=C2

3.1.0

N#CC1CC2C=CC1CC2

2024.03.5

C1CC2C=CC1CC2C#N

20240905

[ "PM7" ]

(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile H=36.2 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, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7 ]

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

[ 0, 0, 0, 1.5628999471664429, 0, 0, 2.078700065612793, 0, 1.4630999565124512, 0.8730000257492065, 0.08290000259876251, 2.4316000938415527, 0.0843999981880188, 1.378600001335144, 2.114000082015991, -0.4537000060081482, 1.3209999799728394, 0.6687999963760376, -0.4740000069141388, -1.1330000162124634, 0.8702999949455261, -0.02590000070631504, -1.0879000425338745, 2.1322999000549316, -0.3856000006198883, -0.06949999928474426, -1.0362999439239502, 1.9150999784469604, 0.9329000115394592, -0.5152000188827515, 2.0557000637054443, -1.1579999923706055, -0.71670001745224, 2.664799928665161, -0.9120000004768372, 1.6787999868392944, 2.7613000869750977, 0.8497999906539917, 1.6297999620437622, 1.222499966621399, 0.08950000256299973, 3.483099937438965, -0.7476999759674072, 1.4902000427246094, 2.8304998874664307, 0.7325999736785889, 2.259000062942505, 2.2553999423980713, -1.5569000244140625, 1.374899983406067, 0.6657000184059143, -0.10400000214576721, 2.1875998973846436, 0.08410000056028366, -1.1211999654769897, -1.8834999799728394, 0.4494999945163727, -0.2485000044107437, -1.7955000400543213, 2.912400007247925, 2.452399969100952, -2.080699920654297, -1.2904000282287598 ]

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

151.4608

null

NIST

kJ/mol

null

143.498648

kJ/mol

MOPAC_5/PM7_reference

(1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile

5

0

1

N#CC1CC2CCC1C=C2

3.1.0

N#CC1CC2C=CC1CC2

2024.03.5

C1CC2C=CC1CC2C#N

20240905

[ "PM7" ]

(1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile H=36.6 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, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7 ]

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

[ 0, 0, 0, 1.562999963760376, 0, 0, 2.076900005340576, 0, 1.4639999866485596, 0.8715000152587891, -0.07670000195503235, 2.4326000213623047, 0.010499999858438969, 1.195199966430664, 2.2274999618530273, -0.5016000270843506, 1.243499994277954, 0.7731999754905701, -0.42340001463890076, -1.2210999727249146, 0.7730000019073486, 0.031300000846385956, -1.2616000175476074, 2.0332000255584717, -0.38519999384880066, 0.003800000064074993, -1.0388000011444092, 1.9091999530792236, -0.9387000203132629, -0.5113000273704529, 2.0659000873565674, 1.1504000425338745, -0.720300018787384, 2.7499001026153564, -0.8589000105857849, 1.6303000450134277, 2.6735000610351562, 0.9041000008583069, 1.6797000169754028, 1.2232999801635742, -0.1428000032901764, 3.481300115585327, -0.8361999988555908, 1.1892999410629272, 2.93530011177063, 0.6032999753952026, 2.0952000617980957, 2.462599992752075, -1.6051000356674194, 1.270900011062622, 0.7524999976158142, -0.164000004529953, 2.166599988937378, 0.2703000009059906, -1.0449999570846558, -1.9575999975204468, 0.2944999933242798, -0.1565999984741211, -2.0399999618530273, 2.7523000240325928, 2.472100019454956, 2.06820011138916, -1.2950999736785889 ]

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

153.1344

null

NIST

kJ/mol

null

142.703688

kJ/mol

MOPAC_6/PM7_reference

(2-Methylpropyl) benzene

6

0

1

CC(Cc1ccccc1)C

3.1.0

CC(C)Cc1ccccc1

2024.03.5

CC(C)CC1=CC=CC=C1

20240905

[ "PM7" ]

(2-Methylpropyl) benzene H=-5.15 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 ]

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

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

[ -0.014299999922513962, -0.0026000000070780516, 0.006000000052154064, 1.3707000017166138, 0.08529999852180481, 0.13009999692440033, 1.937600016593933, 1.0041999816894531, 1.0155999660491943, 1.1083999872207642, 1.8349000215530396, 1.774399995803833, -0.275299996137619, 1.7450000047683716, 1.6478999853134155, -0.8393999934196472, 0.8259999752044678, 0.76419997215271, -0.45170000195503235, -0.7213000059127808, -0.6841999888420105, 3.698699951171875, 1.156499981880188, 2.232300043106079, 3.9244000911712646, 0.18729999661445618, 0.7803000211715698, 3.3671998977661133, 3.2288999557495117, 0.7046999931335449, 2.010699987411499, -0.5626999735832214, -0.46380001306533813, 3.424999952316284, 1.1004999876022339, 1.1584999561309814, 1.5464999675750732, 2.5527000427246094, 2.464200019836426, -0.9176999926567078, 2.3922998905181885, 2.2416000366210938, -1.919700026512146, 0.7554000020027161, 0.6679999828338623, 4.5279998779296875, 1.3289999961853027, -1.4438999891281128, 2.8598999977111816, 1.9141000509262085, -1.4088000059127808, 4.192599773406982, 3.053499937057495, -1.6337000131607056, 6.059999942779541, 1.7060999870300293, 0.6093000173568726, 5.520599842071533, 2.786799907684326, 1.9009000062942505, 5.861400127410889, 3.4319000244140625, 0.2930000126361847, 3.976900100708008, 2.338599920272827, 0.41659998893737793, 3.886399984359741, 2.1470999717712402, -1.1008000373840332, 5.434199810028076, 2.577399969100952, 0.8296999931335449 ]

[ 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, 8, 12, 1, 9, 12, 1, 10, 22, 1, 12, 22, 1, 16, 23, 1, 17, 23, 1, 18, 23, 1, 19, 24, 1, 20, 24, 1, 21, 24, 1, 22, 23, 1, 22, 24, 1 ]

-21.5476

null

NIST

kJ/mol

null

-11.42232

kJ/mol

MOPAC_7/PM7_reference

(2.2)Metaparacyclophane

7

0

1

c1cc2CCc3ccc(CCc(c1)c2)cc3

3.1.0

c1cc2cc(c1)CCc1ccc(cc1)CC2

2024.03.5

C1CC2=CC(=CC=C2)CCC3=CC=C1C=C3

20240905

[ "PM7" ]

(2.2)Metaparacyclophane H=52.18 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, 25, 26, 27, 28, 29, 30, 31, 32 ]

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.3961000442504883, 0, 0, 2.0762999057769775, 0, 1.222000002861023, 1.3894000053405762, -0.2409999966621399, 2.4154999256134033, -0.0066999997943639755, -0.24310000240802765, 2.408799886703491, -0.6934999823570251, -0.08250000327825546, 1.2065999507904053, 1.5952999591827393, -3.0320000648498535, 0.21979999542236328, 2.668800115585327, -2.376300096511841, -0.39570000767707825, 3.871000051498413, -2.233599901199341, 0.3050999939441681, 3.8668999671936035, -2.3724000453948975, 1.6914000511169434, 2.6602001190185547, -2.6491000652313232, 2.3424999713897705, 1.589900016784668, -3.1679999828338623, 1.6035000085830688, 2.4358999729156494, -1.6096999645233154, -1.6591999530792236, 2.1737000942230225, -0.11699999868869781, -1.2826000452041626, 2.1563000679016113, -0.6093000173568726, 3.656399965286255, 2.4195001125335693, -2.147200107574463, 3.731300115585327, 4.765100002288818, -2.1689000129699707, 2.266400098800659, 3.1602001190185547, 0.09839999675750732, 1.2344000339508057, -0.5547999739646912, -0.3878999948501587, 3.3355000019073486, -1.7813999652862549, -0.057500001043081284, 1.2067999839782715, 4.772299766540527, -1.920300006866455, -0.21289999783039093, 0.7197999954223633, -3.5766000747680664, 2.1098999977111816, 1.5679999589920044, -2.006999969482422, -2.2188000679016113, 3.297499895095825, -1.6712000370025635, -2.34879994392395, 1.642899990081787, 0.3797999918460846, -2.1161000728607178, 3.145400047302246, 0.4072999954223633, -1.1901999711990356, 3.1268999576568604, -0.07660000026226044, 3.6809000968933105, 1.6116000413894653, -0.29159998893737793, 4.565400123596191, 3.277400016784668, -2.3431999683380127, 4.400000095367432, 1.5492000579833984, -2.648400068283081, 4.195899963378906, -0.5453000068664551, 0.042399998754262924, -0.9386000037193298, 0.7293999791145325, -3.3331000804901123, -0.36340001225471497 ]

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

218.32112

null

NIST

kJ/mol

null

181.204856

kJ/mol

MOPAC_8/PM7_reference

(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane

8

0

1

CC1CC(C)OC(O1)C

3.1.0

CC1CC(C)OC(C)O1

2024.03.5

CC1CC(C)OC(C)O1

20240905

[ "PM7" ]

(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane H=-106.8 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 ]

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

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

[ 0, 0, 0, 1.526900053024292, 0, 0, 2.1078999042510986, 0, 1.420199990272522, 3.61299991607666, 0.2816999852657318, 1.3322999477386475, 3.827199935913086, 1.479599952697754, 0.597100019454956, 3.259000062942505, 1.4697999954223633, -0.6951000094413757, 1.871000051498413, 1.2156000137329102, -0.6517000198364258, 4.2291998863220215, 0.5697000026702881, 2.6988000869750977, 3.397700071334839, 2.8951001167297363, -1.2115999460220337, -0.38960000872612, -0.017100000753998756, -1.0257999897003174, -0.3903000056743622, 0.913100004196167, 0.46950000524520874, -0.4027000069618225, -0.863099992275238, 0.536899983882904, 1.9333000183105469, -0.842199981212616, -0.6040999889373779, 1.9048000574111938, -0.9510999917984009, 1.9355000257492065, 1.6166000366210938, 0.7926999926567078, 2.018699884414673, 4.148600101470947, -0.5430999994277954, 0.8102999925613403, 3.758500099182129, 0.6940000057220459, -1.312399983406067, 3.7853000164031982, 1.469599962234497, 3.1458001136779785, 5.305500030517578, 0.7638999819755554, 2.607599973678589, 4.08459997177124, -0.2653000056743622, 3.3896000385284424, 2.9737000465393066, 2.990799903869629, -2.2172999382019043, 2.858599901199341, 3.5940001010894775, -0.5548999905586243, 4.448999881744385, 3.203900098800659, -1.2318999767303467 ]

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

-446.8512

null

NIST

kJ/mol

null

-467.524344

kJ/mol

MOPAC_9/PM7_reference

(CH3O)(C2H5O)SO

9

0

1

CCOS(=O)OC

3.1.0

CCO[S+2](=O)OC

2024.03.5

CCOS(=O)OC

20240905

[ "PM7" ]

(CH3O)(C2H5O)SO HR=WHSMC03 H=-125.2

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

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

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

[ 0, 0, 0, 1.6741000413894653, 0, 0, -0.2590999901294708, 1.631500005722046, 0, -0.37070000171661377, -0.5410000085830688, 1.3066999912261963, 2.4291000366210938, -0.21570000052452087, 1.1642999649047852, 0.05270000174641609, 2.5292999744415283, 1.0371999740600586, -0.9031000137329102, 2.3710999488830566, 2.2114999294281006, 2.5167999267578125, 0.7226999998092651, 1.7243000268936157, 1.99590003490448, -1.003499984741211, 1.7956000566482544, 3.4124999046325684, -0.5284000039100647, 0.7846999764442444, 1.1095000505447388, 2.4024999141693115, 1.3343000411987305, -0.07000000029802322, 3.5123000144958496, 0.5356000065803528, -1.9483000040054321, 2.404900074005127, 1.8789000511169434, -0.7702000141143799, 1.4056999683380127, 2.7232000827789307, -0.7605000138282776, 3.1624999046325684, 2.9535999298095703 ]

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

-523.8368

null

WHSMC03

kJ/mol

null

-536.259096

kJ/mol

MOPAC_10/PM7_reference

(Au(CH3)2(CN))4

10

0

1

C[Au]1(C)[N][C][Au](C)(C)[N][C][Au]([N][C][Au]([N][C]1)(C)C)(C)C

3.1.0

C[Au]1(C)[C-2][N-][Au](C)(C)[C-2][N-][Au](C)(C)[C-2][N-][Au](C)(C)[C-2][N-]1

2024.03.5

C[Au]1(C)[C][N][Au](C)(C)[C][N][Au](C)(C)[C][N][Au](C)(C)[C][N]1

20240905

[ "PM7" ]

(Au(CH3)2(CN))4 H=362.7 HR=PW91D NOSCALE

[ 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 ]

[ 79, 79, 79, 79, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Au", "Au", "Au", "Au", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "N", "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, 5.380099773406982, 0, 0, 5.383500099182129, 0, 5.383600234985352, 0.007499999832361937, -0.2671000063419342, 5.375199794769287, 2.1733999252319336, -0.0013000000035390258, 0.012000000104308128, 0.027699999511241913, -0.11230000108480453, 2.035900115966797, 5.481100082397461, -0.0010000000474974513, -2.068700075149536, 7.4222002029418945, 0.0017999999690800905, -0.06710000336170197, 7.449999809265137, 0.10589999705553055, 5.4741997718811035, 5.3649001121521, 0.003100000089034438, 2.1760001182556152, 3.210900068283081, -0.11190000176429749, 5.377200126647949, 0.023900000378489494, -0.16820000112056732, 3.2028000354766846, -0.07000000029802322, 0.11289999634027481, -2.039599895477295, -2.0685999393463135, 0.0052999998442828655, -0.09669999778270721, 5.460700035095215, 0.0012000000569969416, 7.425300121307373, -2.0327000617980957, -0.36410000920295715, 5.434100151062012, -0.09650000184774399, -0.3621000051498413, 7.441500186920166, 3.3415000438690186, -0.0031999999191612005, 0.026100000366568565, 5.347899913787842, 0.0017999999690800905, 3.344099998474121, 2.0441999435424805, -0.16930000483989716, 5.357600212097168, 0.9919999837875366, 0.14030000567436218, -2.2804999351501465, -0.5746999979019165, -0.7947999835014343, -2.3524999618530273, -0.5989999771118164, 1.0351999998092651, -2.253700017929077, -2.332200050354004, -0.8633000254631042, -0.6808000206947327, -2.281899929046631, -0.08340000361204147, 0.9663000106811523, -2.325900077819824, 0.9610000252723694, -0.5281000137329102, 6.018499851226807, -0.8992000222206116, -2.3320999145507812, 4.41480016708374, -0.03359999880194664, -2.282599925994873, 5.962399959564209, 0.9304999709129333, -2.325900077819824, 7.688499927520752, 0.9103999733924866, -0.5963000059127808, 7.660799980163574, 0.017400000244379044, 0.9959999918937683, 7.688300132751465, -0.9221000075340271, -0.5695000290870667, 7.659599781036377, 0.08709999918937683, 4.406799793243408, 7.661200046539307, 1.0484000444412231, 5.9567999839782715, 7.762199878692627, -0.7788000106811523, 6.007999897003174, 6.009900093078613, -0.8968999981880188, 7.686999797821045, 5.945099830627441, 0.9347000122070312, 7.690899848937988, 4.3993000984191895, -0.0364999994635582, 7.669099807739258, -2.2695000171661377, -0.3449000120162964, 4.370800018310547, -2.25819993019104, -1.3056999444961548, 5.923099994659424, -2.3394999504089355, 0.5248000025749207, 5.975100040435791, 0.9689000248908997, -0.3255000114440918, 7.658899784088135, -0.6459000110626221, 0.5185999870300293, 7.73799991607666, -0.5666999816894531, -1.3087999820709229, 7.660600185394287 ]

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

1,517.5368

null

PW91D

kJ/mol

null

1,511.022312

kJ/mol

MOPAC_11/PM7_reference

(C2H4)(PO4H)-OMe, anion

11

-1

1

[O][P-]1(O)(OC)OCCO1

3.1.0

CO[P+2]1([O-])(O)OCCO1

2024.03.5

COP1(O)([O])OCCO1

20240905

[ "CHARGE=-1", "PM7" ]

(C2H4)(PO4H)-OMe, anion H=-328.6 HR=PW91D

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

[ 15, 8, 6, 6, 8, 8, 8, 8, 1, 1, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.492900013923645, 0, 0, -1.5831999778747559, 0, -2.121999979019165, -1.1450999975204468, -1.4747999906539917, -1.905400037765503, -0.29010000824928284, 1.4263999462127686, 0.9412000179290771, -0.9713000059127808, 0.7904999852180481, -1.1174999475479126, -0.8292999863624573, -0.7839999794960022, 1.1937999725341797, -0.16449999809265137, -1.4629000425338745, -0.9021000266075134, -1.2481000423431396, 0.4025000035762787, -3.0922000408172607, -2.671299934387207, 0.14380000531673431, -2.0134999752044678, 0.18219999969005585, 2.716900110244751, 0.6233999729156494, -1.9836000204086304, -2.120800018310547, -1.5901999473571777, -0.6611999869346619, -1.909000039100647, -2.797499895095825, -0.9308000206947327, -0.15729999542236328, 1.9910000562667847, -0.4487999975681305, 3.190999984741211, -0.13940000534057617, 0.08020000159740448, 3.255500078201294, 1.5779000520706177, 1.232200026512146, 2.7476000785827637, 0.30489999055862427 ]

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

-1,374.8624

null

PW91D

kJ/mol

null

-1,275.902432

kJ/mol

MOPAC_12/PM7_reference

(C2H4)(PO4H2)-OH

12

0

1

OP1(O)(O)OCCO1

3.1.0

O[P+2]1(O)(O)OCCO1

2024.03.5

C1COP(O)(O)(O)O1

20240905

[ "PM7" ]

(C2H4)(PO4H2)-OH H=-286.3 HR=PW91D

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

[ 15, 8, 8, 8, 8, 8, 1, 1, 1, 6, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.6081000566482544, 0, 0, -0.013899999670684338, 0, -1.715000033378601, -0.6700999736785889, 1.4709999561309814, 0.008299999870359898, -0.9085999727249146, -1.3553999662399292, 0.0494999997317791, 0.00419999985024333, -0.07329999655485153, 1.6491999626159668, 1.9464000463485718, -0.06379999965429306, -0.9714000225067139, -0.8410999774932861, 1.8065999746322632, -0.9395999908447266, -0.3248000144958496, 0.8335000276565552, 1.9988000392913818, -0.6797999739646912, -1.069100022315979, -2.3436999320983887, -1.2214000225067139, -1.9687999486923218, -1.2085000276565552, -1.4774999618530273, -0.6342999935150146, -2.973400115966797, 0.05820000171661377, -1.5807000398635864, -2.988100051879883, -0.7590000033378601, -2.9721999168395996, -1.1871000528335571, -2.3225998878479004, -2.062999963760376, -1.2103999853134155 ]

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

-1,197.8792

null

PW91D

kJ/mol

null

-1,204.372768

kJ/mol

MOPAC_13/PM7_reference

(C2H4)PO4H

13

0

1

OP1(=O)OCCO1

3.1.0

O=[P+2]1(O)OCCO1

2024.03.5

C1COP(=O)(O)O1

20240905

[ "PM7" ]

(C2H4)PO4H H=-227.4 HR=PW91D

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

[ 15, 8, 8, 8, 8, 1, 6, 6, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5857000350952148, 0, 0, -0.4366999864578247, 0, -1.561900019645691, -0.5091999769210815, 1.0679999589920044, 0.829800009727478, -0.43869999051094055, -1.5126999616622925, 0.38670000433921814, 1.9490000009536743, -0.756600022315979, -0.5820000171661377, -1.0094000101089478, -1.2618999481201172, -1.9586999416351318, -1.0092999935150146, -2.2107999324798584, -0.7376999855041504, -2.0255000591278076, -1.0205999612808228, -2.328200101852417, -0.3903999924659729, -1.6222000122070312, -2.8018999099731445, -0.3898000121116638, -3.1164000034332275, -0.8784000277519226, -2.0253000259399414, -2.5102999210357666, -0.41350001096725464 ]

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

-951.4416

null

PW91D

kJ/mol

null

-995.62464

kJ/mol

MOPAC_14/PM7_reference

(C2H5S)2

14

0

1

CCSSCC

3.1.0

CCSSCC

2024.03.5

CCSSCC

20240905

[ "PM7" ]

(C2H5S)2 H=-17.8 HR=MM1963

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

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

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

[ 0, 0, 0, 1.5188000202178955, 0, 0, 2.091900110244751, 0, 1.750100016593933, 4.0858001708984375, -0.08959999680519104, 1.7604000568389893, 4.745500087738037, 1.6269999742507935, 1.6601999998092651, 6.259799957275391, 1.556399941444397, 1.7515000104904175, 6.696499824523926, 2.5643999576568604, 1.6993999481201172, 6.706500053405762, 0.9764000177383423, 0.9318000078201294, 6.605899810791016, 1.1119999885559082, 2.6953999996185303, 4.329400062561035, 2.2407000064849854, 2.480600118637085, 4.429599761962891, 2.1006999015808105, 0.713699996471405, 1.9127000570297241, -0.8885999917984009, -0.5273000001907349, 1.9121999740600586, 0.8863999843597412, -0.5289000272750854, -0.3855000138282776, -0.005200000014156103, -1.0298999547958374, -0.42309999465942383, 0.887499988079071, 0.49079999327659607, -0.42250001430511475, -0.8840000033378601, 0.4984000027179718 ]

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

-74.4752

null

MM1963

kJ/mol

null

-74.316208

kJ/mol

MOPAC_15/PM7_reference

(C6H5)-Se-Se-(C6H5)

15

0

1

c1ccc(cc1)[Se][Se]c1ccccc1

3.1.0

c1ccc([Se][Se]c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Se][Se]C2=CC=CC=C2

20240905

[ "PM7" ]

(C6H5)-Se-Se-(C6H5) H=56.72 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, 6, 6, 6, 6, 6, 34, 34, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3941999673843384, 0, 0, 2.091200113296509, 0, 1.207900047302246, 1.3960000276565552, 0.01209999993443489, 2.4158999919891357, 0.0012000000569969416, 0.01140000019222498, 2.416300058364868, -0.6862999796867371, -0.0013000000035390258, 1.2085000276565552, -1.549299955368042, -3.2460999488830566, 2.8864998817443848, -0.47749999165534973, -3.7751998901367188, 3.6043999195098877, 0.6790000200271606, -4.175300121307373, 2.935800075531006, 0.7615000009536743, -4.05679988861084, 1.549399971961975, -0.3089999854564667, -3.5239999294281006, 0.83160001039505, -1.4536000490188599, -3.115999937057495, 1.5061999559402466, -2.5969998836517334, -0.033900000154972076, 1.2457000017166138, -2.8863000869750977, -2.3554999828338623, 0.49570000171661377, -0.5425999760627747, -0.0027000000700354576, -0.9452999830245972, 1.9375, -0.003100000089034438, -0.9427000284194946, 3.180000066757202, -0.009499999694526196, 1.2075999975204468, 1.9387999773025513, 0.014100000262260437, 3.359100103378296, -0.5394999980926514, 0.01140000019222498, 3.362600088119507, -2.4523000717163086, -2.9340999126434326, 3.411400079727173, -0.5430999994277954, -3.8733999729156494, 4.685999870300293, 1.5190999507904053, -4.581200122833252, 3.497299909591675, 1.6624000072479248, -4.371399879455566, 1.0263999700546265, -0.23659999668598175, -3.4217000007629395, -0.25110000371932983 ]

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

237.31648

null

NIST

kJ/mol

null

244.395808

kJ/mol

MOPAC_16/PM7_reference

(C6H5)3Ge-O-Ge(c6h5)3

16

0

1

c1ccc(cc1)[Ge](c1ccccc1)(c1ccccc1)O[Ge](c1ccccc1)(c1ccccc1)c1ccccc1

3.1.0

c1ccc([Ge](O[Ge](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Ge](C2=CC=CC=C2)(C3=CC=CC=C3)O[Ge](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

20240905

[ "PM7" ]

(C6H5)3Ge-O-Ge(c6h5)3 H=61.9 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 32, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 32, 6, 6, 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, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3869999647140503, 0, 0, 2.056999921798706, 0, 1.2235000133514404, 1.3308000564575195, -0.003700000001117587, 2.4144999980926514, -0.06340000033378601, -0.0034000000450760126, 2.390000104904175, -0.7419000267982483, 0.000699999975040555, 1.169800043106079, -0.8562999963760376, 0.03880000114440918, -1.7165000438690186, -2.3789000511169434, 1.19760000705719, -1.8589999675750732, -3.65310001373291, 0.6887999773025513, -2.0495998859405518, -4.707600116729736, 1.582900047302246, -2.2434000968933105, -4.4679999351501465, 2.9567999839782715, -2.2460999488830566, -3.1767001152038574, 3.447200059890747, -2.0527000427246094, -2.1180999279022217, 2.559999942779541, -1.8562999963760376, 1.3976999521255493, 3.326200008392334, -2.9795000553131104, -1.0515999794006348, -1.6728999614715576, -2.563499927520752, -0.9021999835968018, -1.7015999555587769, -3.9419000148773193, -0.9883000254631042, -2.9275999069213867, -4.601600170135498, -1.2216999530792236, -4.094200134277344, -3.8736000061035156, -1.3681999444961548, -4.042099952697754, -2.487600088119507, -1.280500054359436, -2.8190999031066895, -1.8199000358581543, 1.427899956703186, 3.382699966430664, -1.5937999486923218, 1.470900058746338, 4.631800174713135, -0.9742000102996826, 1.4865000247955322, 5.792200088500977, -1.7480000257492065, 1.4572999477386475, 5.71120023727417, -3.139899969100952, 1.4098000526428223, 4.465099811553955, -3.7678000926971436, 1.2346999645233154, 1.5801000595092773, -3.7567999362945557, 2.8213000297546387, 0.5005999803543091, -3.754199981689453, 4.060400009155273, 1.041599988937378, -4.055200099945068, 5.179900169372559, 0.20810000598430634, -4.012599945068359, 5.038700103759766, -1.1354999542236328, -3.6673998832702637, 3.780900001525879, -1.6568000316619873, -3.364000082015991, 2.656599998474121, -0.8324999809265137, -3.408099889755249, 0.21209999918937683, 1.5009000301361084, -5.37939977645874, 0.8061000108718872, 1.1539000272750854, -6.582099914550781, 0.0005000000237487257, 1.0348999500274658, -7.71589994430542, -1.3730000257492065, 1.2591999769210815, -7.6244001388549805, -1.9503999948501587, 1.6050000190734863, -6.402900218963623, -1.1512000560760498, 1.728700041770935, -5.266200065612793, 0.26350000500679016, 0.798799991607666, -2.6682000160217285, 1.9462000131607056, 0.00419999985024333, -0.9417999982833862, 3.1438000202178955, 0.002899999963119626, 1.2474000453948975, 1.854699969291687, -0.005900000222027302, 3.3671000003814697, -0.6233000159263611, -0.003599999938160181, 3.321199893951416, -1.829699993133545, 0.012900000438094139, 1.149399995803833, -3.835700035095215, -0.3840999901294708, -2.0608999729156494, -5.7153000831604, 1.2070000171661377, -2.397599935531616, -5.291600227355957, 3.649199962615967, -2.4012999534606934, -2.992000102996826, 4.518400192260742, -2.0585999488830566, -1.0999000072479248, 2.9351000785827637, -1.715000033378601, -0.7153000235557556, -0.7810999751091003, -4.505000114440918, -0.8715000152587891, -2.9707999229431152, -5.68149995803833, -1.2882000207901, -5.048999786376953, -4.389100074768066, -1.5472999811172485, -4.954500198364258, -1.9256000518798828, -1.38100004196167, -2.7783000469207764, -0.7372000217437744, 1.405500054359436, 2.4658000469207764, -0.9962000250816345, 1.48989999294281, 4.698800086975098, 0.11060000211000443, 1.5198999643325806, 6.764900207519531, -1.263700008392334, 1.4670000076293945, 6.618800163269043, -3.7372000217437744, 1.371999979019165, 4.400199890136719, -4.853499889373779, 4.170899868011475, 2.0927000045776367, -4.312399864196777, 6.162499904632568, 0.6089000105857849, -4.245699882507324, 5.913700103759766, -1.7798000574111938, -3.6333000659942627, 3.6747000217437744, -2.704400062561035, -3.0933001041412354, 1.6639000177383423, -1.2317999601364136, -3.171999931335449, 1.8758000135421753, 0.9639000296592712, -6.647900104522705, 0.4438000023365021, 0.7623000144958496, -8.669599533081055, -1.9973000288009644, 1.1619000434875488, -8.509099960327148, -3.021899938583374, 1.7741999626159668, -6.332399845123291, -1.5979000329971313, 1.9880000352859497, -4.301400184631348 ]

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

258.9896

null

NIST

kJ/mol

null

316.60328

kJ/mol

MOPAC_17/PM7_reference

(C6H5)3Sn-O-Sn(c6h5)3

17

0

1

c1ccc(cc1)[Sn](c1ccccc1)(c1ccccc1)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1

3.1.0

c1ccc([Sn](O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)O[Sn](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

20240905

[ "PM7" ]

(C6H5)3Sn-O-Sn(c6h5)3 H=147.9 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 50, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 50, 6, 6, 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, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

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618.8136

null

NIST

kJ/mol

null

560.36312

kJ/mol

MOPAC_18/PM7_reference

(CH3)2O-BF3

18

0

1

FB(F)F.COC

3.1.0

COC.FB(F)F

2024.03.5

B(F)(F)F.COC

20240905

[ "PM7" ]

(CH3)2O-BF3 H=-328.2 HR=HLKS1979

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

[ 8, 6, 6, 1, 1, 1, 1, 1, 1, 5, 9, 9, 9 ]

[ "O", "C", "C", "H", "H", "H", "H", "H", "H", "B", "F", "F", "F" ]

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

-1,373.1888

null

HLKS1979

kJ/mol

null

-1,327.81332

kJ/mol

MOPAC_19/PM7_reference

(CH3)2P=NEt

19

0

1

CC[N][P](C)(C)C

3.1.0

CC[N-][P+](C)(C)C

2024.03.5

CC[N][P](C)(C)C

20240905

[ "PM7" ]

(CH3)2P=NEt H=-24.6 HR=WHSMC03

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

[ 15, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

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-102.9264

null

WHSMC03

kJ/mol

null

-87.36192

kJ/mol

MOPAC_20/PM7_reference

(CH3)2S-BH3

20

0

1

[BH3][S](C)C

3.1.0

null

2024.03.5

[BH3][S](C)C

20240905

[ "PM7" ]

(CH3)2S-BH3 H=-10.6 HR=WEPS1982

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

[ 16, 6, 6, 1, 1, 1, 1, 1, 1, 5, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8121999502182007, 0, 0, -0.3605000078678131, 0, -1.7762999534606934, 2.177799940109253, 0.038600001484155655, 1.037600040435791, -1.4501999616622925, 0.03590000048279762, -1.927899956703186, 2.211699962615967, -0.9150999784469604, -0.4528000056743622, 2.2546000480651855, 0.8561999797821045, -0.5246000289916992, 0.005900000222027302, -0.9138000011444092, -2.258699893951416, 0.06319999694824219, 0.8575999736785889, -2.3138999938964844, -0.5091000199317932, 1.6871999502182007, 0.6189000010490417, -0.28700000047683716, 1.933899998664856, 1.771299958229065, -0.09969999641180038, 2.7014999389648438, 0.1324000060558319, -1.680999994277954, 1.9408999681472778, 0.6104000210762024 ]

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-44.3504

null

WEPS1982

kJ/mol

null

-88.600384

kJ/mol

MOPAC_21/PM7_reference

(CH3)2S=S

21

0

1

C[S]([S])C

3.1.0

C[S+](C)[S-]

2024.03.5

C[S](C)[S]

20240905

[ "PM7" ]

(CH3)2S=S H=4.0 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.930999994277954, 0, 0, -0.5957000255584717, 0, -1.72160005569458, -0.595300018787384, -1.6496000289916992, 0.49309998750686646, -0.16869999468326569, -0.7975000143051147, -2.339900016784668, -1.6851999759674072, -0.09260000288486481, -1.7548999786376953, -0.33000001311302185, 0.9501000046730042, -2.205899953842163, -1.6859999895095825, -1.7030999660491943, 0.4307999908924103, -0.18050000071525574, -2.4693000316619873, -0.10409999638795853, -0.31369999051094055, -1.8481999635696411, 1.5369000434875488 ]

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

16.736

null

WHSMC03

kJ/mol

null

11.782144

kJ/mol

MOPAC_22/PM7_reference

(CH3)3P=NEt

22

0

1

CC[N][P](C)(C)C

3.1.0

CC[N-][P+](C)(C)C

2024.03.5

CC[N][P](C)(C)C

20240905

[ "PM7" ]

(CH3)3P=NEt H=-24.6 HR=WHSMC03

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

[ 15, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

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

-102.9264

null

WHSMC03

kJ/mol

null

-87.36192

kJ/mol

MOPAC_23/PM7_reference

(CH3CH2)2O-BF3

23

0

1

FB(F)F.CCOCC

3.1.0

CCOCC.FB(F)F

2024.03.5

B(F)(F)F.CCOCC

20240905

[ "PM7" ]

(CH3CH2)2O-BF3 H=-343.8 HR=WEPS1982

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

[ 8, 6, 6, 6, 6, 1, 1, 1, 1, 5, 9, 9, 9, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "H", "H", "H", "H", "B", "F", "F", "F", "H", "H", "H", "H", "H", "H" ]

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

-1,438.4592

null

WEPS1982

kJ/mol

null

-1,457.34996

kJ/mol

MOPAC_24/PM7_reference

(CH3CH2)2S-BH3

24

0

1

CC[S](CC)[BH3]

3.1.0

null

2024.03.5

[BH3][S](CC)CC

20240905

[ "PM7" ]

(CH3CH2)2S-BH3 H=-30.5 HR=WEPS1982

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

[ 16, 6, 6, 6, 6, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8387999534606934, 0, 0, -0.40290001034736633, 0, -1.792099952697754, 2.3724000453948975, -1.3920999765396118, 0.2849999964237213, -0.07370000332593918, -1.329800009727478, -2.4435999393463135, 2.2323999404907227, 0.3849000036716461, -0.9591000080108643, 2.192500114440918, 0.7135000228881836, 0.7742999792098999, 0.1054999977350235, 0.8313999772071838, -2.317199945449829, -1.4901000261306763, 0.21539999544620514, -1.8767000436782837, -0.491100013256073, 1.7144999504089355, 0.5742999911308289, -0.3028999865055084, 1.9781999588012695, 1.729099988937378, -0.0406000018119812, 2.706899881362915, 0.07930000126361847, -1.6548999547958374, 1.9987000226974487, 0.531000018119812, 2.019399881362915, -1.7907999753952026, 1.2470999956130981, 2.0987000465393066, -2.1205999851226807, -0.4893999993801117, 3.4718000888824463, -1.3832000494003296, 0.3366999924182892, 1.0068999528884888, -1.5113999843597412, -2.5111000537872314, -0.521399974822998, -2.184799909591675, -1.9174000024795532, -0.4618000090122223, -1.3636000156402588, -3.4735000133514404 ]

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

-127.612

null

WEPS1982

kJ/mol

null

-137.452768

kJ/mol

MOPAC_25/PM7_reference

(CH3O)3SO

25

0

2

COS(OC)(OC)[O]

3.1.0

CO[S+2]([O-])(OC)OC

2024.03.5

COS([O])(OC)OC

20240905

[ "PM7" ]

(CH3O)3SO HR=WHSMC03 H=-164.1

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

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

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

[ 0, 0, 0, 1.6548999547958374, 0, 0, -0.4691999852657318, 0, -1.382099986076355, -0.5752000212669373, 1.3568999767303467, 0.7533000111579895, -0.5709999799728394, -1.3601000308990479, 0.7505000233650208, 2.4412999153137207, 0.0044999998062849045, -1.166700005531311, -1.3798999786376953, -2.324399948120117, 0.12189999967813492, -1.3973000049591064, 2.3136000633239746, 0.13009999692440033, 1.8531999588012695, -0.00279999990016222, -2.091900110244751, 3.057300090789795, 0.9121000170707703, -1.1131000518798828, 3.071700096130371, -0.8927000164985657, -1.108299970626831, -1.6109000444412231, -2.089200019836426, -0.9236999750137329, -0.8276000022888184, -3.271399974822998, 0.18690000474452972, -2.302999973297119, -2.375699996948242, 0.7145000100135803, -0.8634999990463257, 3.2695999145507812, 0.2159000039100647, -1.61080002784729, 2.0903000831604004, -0.9218000173568726, -2.3282999992370605, 2.33870005607605, 0.7117999792098999 ]

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

-686.5944

null

WHSMC03

kJ/mol

null

-624.71304

kJ/mol

MOPAC_26/PM7_reference

(Cp)2Cr2(NO)4

26

0

1

[O][N][Cr]1(C2C=CC=C2)N([O])[Cr](N1[O])([N][O])C1C=CC=C1

3.1.0

[O-][N-][Cr]1(C2C=CC=C2)N([O-])[Cr]([N-][O-])(C2C=CC=C2)N1[O-]

2024.03.5

C1=CC(C=C1)[Cr]2([N][O])N([O])[Cr](C3C=CC=C3)([N][O])N2[O]

20240905

[ "UHF", "PULAY", "PM7" ]

(Cp)2Cr2(NO)4 H=-29.0 HR=PW91D

[ 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 ]

[ 24, 7, 7, 8, 24, 7, 6, 6, 7, 6, 6, 6, 8, 8, 1, 8, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3118999004364014, 0, 0, -0.09520000219345093, 0, -1.7080999612808228, 2.388200044631958, 1.1956000328063965, -0.14830000698566437, 2.4655001163482666, -1.7819000482559204, 0.18520000576972961, 2.538300037384033, -1.7589000463485718, 1.8945000171661377, -0.22210000455379486, 2.097399950027466, 1.0715999603271484, -1.3140000104904175, 1.9093999862670898, 0.19679999351501465, 0.15610000491142273, -1.7835999727249146, 0.15950000286102295, -2.0272998809814453, 0.7177000045776367, 0.6177999973297119, -1.4180999994277954, 0.27149999141693115, 1.8528000116348267, -0.2856000065803528, 1.0769000053405762, 2.1036999225616455, 2.661400079727173, -1.769700050354004, 3.0810000896453857, 0.08510000258684158, -2.9830000400543213, 0.27950000762939453, 0.46309998631477356, 2.930999994277954, 1.0791000127792358, -0.19249999523162842, 0.06430000066757202, -2.89520001411438, -1.815000057220459, -0.49869999289512634, 2.497299909591675, -1.6302000284194946, 2.5724000930786133, -0.5946000218391418, -2.9909000396728516, 0.40610000491142273, 0.24650000035762787, 2.7032999992370605, -3.8852999210357666, -0.8762999773025513, 2.7948999404907227, -2.8671000003814697, -1.9079999923706055, 3.9247000217437744, -2.065500020980835, -1.631500005722046, 4.502399921417236, -2.5120999813079834, -0.38199999928474426, 3.773400068283081, -3.699199914932251, 0.025299999862909317, 2.014699935913086, -4.715799808502197, -0.8978999853134155, 5.457799911499023, -2.2035000324249268, 0.012600000016391277, 2.1870999336242676, -2.839900016784668, -2.797499895095825, 4.34060001373291, -1.2991000413894653, -2.268699884414673, 4.067399978637695, -4.361199855804443, 0.8258000016212463, 0.34290000796318054, 1.0513999462127686, 2.9788999557495117 ]

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

-121.336

null

PW91D

kJ/mol

null

-245.592432

kJ/mol

MOPAC_27/PM7_reference

(Dimethylamino) acetonitrile

27

0

1

CN(CC#N)C

3.1.0

CN(C)CC#N

2024.03.5

CN(C)CC#N

20240905

[ "PM7" ]

(Dimethylamino) acetonitrile H=27.34 HR=NIST

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

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

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

[ 0, 0, 0, 1.1557999849319458, 0, 0, 2.611299991607666, 0, 0.016200000420212746, 3.112499952316284, -0.39169999957084656, -1.3282999992370605, 2.8575000762939453, 0.6744999885559082, -2.3187999725341797, 4.5543999671936035, -0.7092000246047974, -1.260699987411499, 2.972100019454956, -0.758899986743927, 0.7616999745368958, 2.993299961090088, 0.9930999875068665, 0.3630000054836273, 1.770400047302246, 0.86080002784729, -2.381500005722046, 3.3654000759124756, 1.6275999546051025, -2.114000082015991, 3.1749000549316406, 0.31459999084472656, -3.3132998943328857, 4.708199977874756, -1.5622999668121338, -0.5781000256538391, 5.196899890899658, 0.1234000027179718, -0.9395999908447266, 4.888299942016602, -1.0392999649047852, -2.260699987411499 ]

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

114.39056

null

NIST

kJ/mol

null

118.089216

kJ/mol

MOPAC_28/PM7_reference

(E)-1,3,5-Hexatriene

28

0

1

C=CC=CC=C

3.1.0

C=CC=CC=C

2024.03.5

C=CC=CC=C

20240905

[ "PM7" ]

(E)-1,3,5-Hexatriene H=40.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.0788999795913696, 0, 0, 1.8228000402450562, 0, 1.1109000444412231, 1.2417999505996704, 0.00019999999494757503, 2.446199893951416, 1.9931000471115112, 0, 3.561000108718872, 1.409999966621399, 0.0005000000237487257, 4.895599842071533, 2.151400089263916, 0.00019999999494757503, 6.007999897003174, 1.4986000061035156, 0, -0.9940000176429749, 2.9142000675201416, -0.00009999999747378752, 1.0592999458312988, 0.15119999647140503, 0.0006000000284984708, 2.494499921798706, 3.0836000442504883, -0.0005000000237487257, 3.5116000175476074, 0.31839999556541443, 0.0010999999940395355, 4.94189977645874, 3.23009991645813, -0.00039999998989515007, 6.012800216674805, 1.7276999950408936, 0.0006000000284984708, 7.000500202178955 ]

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

167.7784

null

NIST

kJ/mol

null

167.406024

kJ/mol

MOPAC_29/PM7_reference

(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene

29

0

1

CC=CS(=O)(=O)c1ccc(cc1)C

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene H=-49.9 HR=NIST

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

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

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

[ -0.07349999994039536, 0.1665000021457672, 0.20880000293254852, 1.267300009727478, 0.2651999890804291, 0.5691999793052673, 2.0989999771118164, 1.1924999952316284, -0.06719999760389328, 1.5784000158309937, 2.0130999088287354, -1.0702999830245972, 0.23510000109672546, 1.9133000373840332, -1.427299976348877, -0.5935999751091003, 1.0022000074386597, -0.7777000069618225, 3.532399892807007, 1.2901999950408936, 0.3273000121116638, -2.3036999702453613, 0.9025999903678894, -1.208400011062622, -2.4618000984191895, 1.492799997329712, -2.5264999866485596, -2.748800039291382, -0.4496999979019165, -0.9370999932289124, -3.0722999572753906, 1.9714000225067139, -0.052400000393390656, -3.558799982070923, 3.1665000915527344, -0.39070001244544983, -4.207099914550781, 4.084099769592285, 0.5845999717712402, -0.704200029373169, -0.5831999778747559, 0.699400007724762, 1.6720000505447388, -0.3833000063896179, 1.3423000574111938, 2.2204999923706055, 2.7276999950408936, -1.5786000490188599, -0.15160000324249268, 2.549999952316284, -2.2314999103546143, 4.0995001792907715, 1.9987000226974487, -0.2915000021457672, 4.039400100708008, 0.3165000081062317, 0.24469999969005585, 3.6379001140594482, 1.6205999851226807, 1.3717000484466553, -3.1421000957489014, 1.576799988746643, 0.9581999778747559, -3.509500026702881, 3.5555999279022217, -1.4178999662399292, -4.3856000900268555, 3.6224000453948975, 1.5651999711990356, -3.585599899291992, 4.976900100708008, 0.7569000124931335, -5.180500030517578, 4.440800189971924, 0.21539999544620514 ]

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

-208.7816

null

NIST

kJ/mol

null

-235.990152

kJ/mol

MOPAC_30/PM7_reference

(E)-2,2,5,5-Tetramethyl-3-hexene

30

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

(E)-2,2,5,5-Tetramethyl-3-hexene H=-39.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 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, 1.5403000116348267, 0, 0, 1.9967999458312988, 0, 1.4362000226974487, 2.3684000968933105, 1.083799958229065, 2.1191000938415527, 2.8254001140594482, 1.083799958229065, 3.554800033569336, 4.365499973297119, 1.0913000106811523, 3.5559000968933105, 2.0525999069213867, 1.2173999547958374, -0.7854999899864197, 2.0585999488830566, -1.2802000045776367, -0.6833000183105469, 2.3189001083374023, -0.13779999315738678, 4.337900161743164, 2.300600051879883, 2.360100030899048, 4.240300178527832, -0.39250001311302185, 0.9039000272750854, 0.47850000858306885, -0.39910000562667847, -0.8611000180244446, 0.5457000136375427, -0.3961000144481659, -0.03759999945759773, -1.0192999839782715, 1.976099967956543, -0.9868999719619751, 1.8974000215530396, 2.3880999088287354, 2.0699000358581543, 1.6561000347137451, 4.762700080871582, 0.19259999692440033, 3.071500062942505, 4.7606000900268555, 1.9579999446868896, 3.0162999629974365, 4.760900020599365, 1.1240999698638916, 4.575699806213379, 1.6444000005722046, 2.1531999111175537, -0.3898000121116638, 3.1451001167297363, 1.2838000059127808, -0.7400000095367432, 1.7662999629974365, 1.1569000482559204, -1.8406000137329102, 3.151700019836426, -1.3324999809265137, -0.6406999826431274, 1.6629999876022339, -2.180799961090088, -0.20329999923706055, 1.7645000219345093, -1.3137999773025513, -1.7369999885559082, 2.733599901199341, -1.0705000162124634, 3.941499948501587, 1.2268999814987183, -0.21080000698566437, 4.290599822998047, 2.603100061416626, -0.0771000012755394, 5.393499851226807, 1.2069000005722046, 2.404099941253662, 4.202400207519531, 2.6870999336242676, 3.263700008392334, 3.758699893951416, 2.5989999771118164, 2.395900011062622, 5.292799949645996 ]

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

-166.9416

null

NIST

kJ/mol

null

-153.519328

kJ/mol

MOPAC_31/PM7_reference

(E)-2-Butenenitrile

31

0

1

CC=CC#N

3.1.0

CC=CC#N

2024.03.5

CC=CC#N

20240905

[ "PM7" ]

(E)-2-Butenenitrile H=33.63 HR=NIST

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

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

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

[ 0, 0, 0, 1.4843000173568726, 0, 0, 3.6214001178741455, 0, 1.1233999729156494, 4.779799938201904, 0, 1.1324000358581543, 2.2053000926971436, 0, 1.1318000555038452, -0.4081000089645386, 0.8841999769210815, 0.5163000226020813, -0.4081000089645386, -0.8827999830245972, 0.5187000036239624, 1.9606000185012817, 0, -0.9839000105857849, 1.7412999868392944, 0, 2.123800039291382, -0.4235999882221222, -0.0015999999595806003, -1.0144000053405762 ]

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

140.70792

null

NIST

kJ/mol

null

138.42764

kJ/mol

MOPAC_32/PM7_reference

(E)-3,4-Di-tert-butyl-3-hexene

32

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

(E)-3,4-Di-tert-butyl-3-hexene H=-40.22 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 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", "C", "C", "C", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.06360000371932983, 0.06419999897480011, 0.07649999856948853, 1.4656000137329102, 0.07240000367164612, -0.0471000000834465, 2.020900011062622, 1.4738999605178833, -0.036400001496076584, 2.5689001083374023, 2.018199920654297, 1.073799967765808, 3.122299909591675, 3.4203999042510986, 1.0851000547409058, 2.7258999347686768, 1.2944999933242798, 2.4154999256134033, 3.198699951171875, 2.202699899673462, 3.5797998905181885, 1.3906999826431274, 0.7031999826431274, 2.914900064468384, 3.7962000370025635, 0.195700004696846, 2.2546000480651855, 1.8634999990463257, 2.197000026702881, -1.3782999515533447, 1.3916000127792358, 1.2877000570297241, -2.54229998588562, 0.7918999791145325, 3.2945001125335693, -1.2182999849319458, 3.1981000900268555, 2.7897000312805176, -1.8779000043869019, -0.5479999780654907, 0.45570001006126404, -0.8255000114440918, -0.43860000371932983, -0.9508000016212463, 0.2409999966621399, -0.39969998598098755, 0.6901999711990356, 0.9108999967575073, 1.902899980545044, -0.544700026512146, 0.7642999887466431, 1.7773000001907349, -0.4708000123500824, -0.9613000154495239, 2.8096001148223877, 3.9621999263763428, 1.999899983406067, 4.651500225067139, 3.432300090789795, 0.9616000056266785, 2.6839001178741455, 4.0370001792907715, 0.27399998903274536, 4.163599967956543, 2.676300048828125, 3.378499984741211, 2.466399908065796, 2.986999988555908, 3.795300006866455, 3.3276000022888184, 1.6151000261306763, 4.49560022354126, 0.5684999823570251, 1.4042999744415283, 2.7374000549316406, 1.1409000158309937, -0.24379999935626984, 2.42930006980896, 1.4217000007629395, 0.49320000410079956, 3.9893999099731445, 3.52620005607605, -0.5375000238418579, 1.4881000518798828, 4.754799842834473, 0.6331999897956848, 1.954200029373169, 3.9498000144958496, -0.3476000130176544, 3.1914000511169434, 2.120800018310547, 0.4993000030517578, -2.752700090408325, 0.4235000014305115, 0.819599986076355, -2.3433001041412354, 1.2691999673843384, 1.8731000423431396, -3.460599899291992, -0.16750000417232513, 2.8557000160217285, -0.9222000241279602, 1.058899998664856, 4.0258002281188965, -0.4487999975681305, 0.6410999894142151, 3.8399999141693115, -2.1542999744415283, 3.446000099182129, 3.737499952316284, -1.3930000066757202, 4.020999908447266, 2.0894999504089355, -1.6993000507354736, 3.1677000522613525, 2.998199939727783, -2.9528000354766846, 5.025100231170654, 4.451099872589111, 0.8166999816894531, 5.13670015335083, 3.023699998855591, 1.8554999828338623, 4.98829984664917, 2.8232998847961426, 0.1152999997138977 ]

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

-168.28048

null

NIST

kJ/mol

null

-197.71492

kJ/mol

MOPAC_33/PM7_reference

(E)-3-(Methylamino)-1-phenyl-but-2-enone

33

0

1

C[NH]=C([CH]C(=O)c1ccccc1)C

3.1.0

C[NH+]=C(C)[CH-]C(=O)c1ccccc1

2024.03.5

CC(=[NH]C)[CH]C(=O)C1=CC=CC=C1

20240905

[ "PM7" ]

(E)-3-(Methylamino)-1-phenyl-but-2-enone H=-12.8 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 ]

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

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

[ 0, 0, 0, 1.3944000005722046, 0, 0, 2.0913000106811523, 0, 1.2067999839782715, 1.3875000476837158, 0.000699999975040555, 2.410099983215332, -0.007000000216066837, -0.014000000432133675, 2.413300037384033, -0.7009000182151794, -0.007199999876320362, 1.2051000595092773, 2.1080000400543213, -0.013799999840557575, 3.721100091934204, 3.23799991607666, 0.8751999735832214, 3.847100019454956, 4.119900226593018, 0.8709999918937683, 4.892600059509277, 5.171899795532227, 1.7513999938964844, 4.9644999504089355, 5.412399768829346, 2.763200044631958, 3.9382998943328857, 4.069300174713135, -0.07209999859333038, 6.053899765014648, 1.6996999979019165, -0.7522000074386597, 4.597899913787842, -0.5422000288963318, 0.0031999999191612005, -0.9431999921798706, 1.9387999773025513, -0.00430000014603138, -0.9409999847412109, 3.1802000999450684, -0.006000000052154064, 1.2108999490737915, -0.5440000295639038, -0.039400000125169754, 3.362799882888794, -1.7884999513626099, -0.012900000438094139, 1.2026000022888184, 3.351900100708008, 1.5880000591278076, 3.0367000102996826, 5.813199996948242, 1.7237999439239502, 5.735199928283691, 5.57919979095459, 2.2952001094818115, 2.949199914932251, 4.5503997802734375, 3.452399969100952, 3.849900007247925, 6.303299903869629, 3.3606998920440674, 4.1894001960754395, 4.950399875640869, -0.7251999974250793, 6.095600128173828, 3.975399971008301, 0.4553000032901764, 7.012400150299072, 3.187000036239624, -0.7465000152587891, 5.997200012207031 ]

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

-53.5552

null

NIST

kJ/mol

null

-45.530288

kJ/mol

MOPAC_34/PM7_reference

(MeCN)7.Br(-)

34

-1

1

CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.[Br-]

3.1.0

Br.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N

2024.03.5

CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.[Br]

20240905

[ "CHARGE=-1", "PM7" ]

(MeCN)7.Br(-) H=7.0 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 ]

[ 35, 7, 7, 7, 7, 7, 7, 7, 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 ]

[ "Br", "N", "N", "N", "N", "N", "N", "N", "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" ]

[ 0, 0, 0, 4.098999977111816, 0, 0, 2.527600049972534, 0, -4.23769998550415, 0.9789999723434448, -4.029300212860107, 0.3249000012874603, -3.9800000190734863, 2.927999973297119, 1.1958999633789062, -0.3248000144958496, -2.106300115585327, 3.785900115966797, 0.2669000029563904, 2.0213000774383545, 3.7702999114990234, 1.0693000555038452, 4.162700176239014, -0.1454000025987625, 2.245800018310547, 0.8011999726295471, -3.449199914932251, 3.553100109100342, -0.8550000190734863, -0.5615000128746033, 1.6770999431610107, 3.4277000427246094, 0.5138999819755554, -0.7186999917030334, 1.513200044631958, 3.433300018310547, 0.6585999727249146, -1.698099970817566, 3.3273000717163086, -3.1695001125335693, 2.870500087738037, 0.3691999912261963, -0.10090000182390213, -3.6254000663757324, 0.44269999861717224, -1.4330999851226807, -3.115999937057495, 0.5899999737739563, 1.899999976158142, 1.7926000356674194, -2.4756999015808105, 2.8808000087738037, -1.9086999893188477, -1.2583999633789062, 2.420799970626831, 2.5139000415802, 1.3260999917984009, -1.9321000576019287, 0.8799999952316284, 3.010999917984009, 1.8658000230789185, -1.1892000436782837, 2.746799945831299, -2.1619999408721924, 2.801300048828125, -0.6452000141143799, -1.554900050163269, -2.565999984741211, 1.5499999523162842, -1.6692999601364136, -2.3673999309539795, -0.2003999948501587, -2.200200080871582, -3.9030001163482666, 0.5566999912261963, 0.8259000182151794, 1.7307000160217285, -2.1839001178741455, 2.453200101852417, 1.652899980545044, -1.5210000276565552, 2.083899974822998, 2.823699951171875, -2.81820011138916, 1.7841999530792236, -1.7122000455856323, -1.3358999490737915, 3.24399995803833, -2.0383999347686768, -2.293299913406372, 2.9646999835968018, -2.886399984359741, -0.7419000267982483, 3.5106000900268555, 2.5678999423980713, 1.1574000120162964, 2.2318999767303467, 2.6654999256134033, 2.4091999530792236, 2.13319993019104, 1.4564000368118286, 1.1134999990463257, -2.829699993133545, 1.4905999898910522, 3.2191998958587646, -1.9261000156402588, 0.6891000270843506, 1.9118000268936157, -2.07450008392334, -0.11020000278949738, 3.4876999855041504, 2.766200065612793, -1.4473999738693237, 3.3255999088287354, 2.0109000205993652, -1.5679999589920044, 1.7099000215530396, 1.8346999883651733, -0.08070000261068344, 2.649600028991699, -2.3773999214172363, 3.441200017929077, -1.5149999856948853, -1.1615999937057495, 3.110100030899048, -0.2612999975681305, -2.0102999210357666, 1.7619999647140503, -1.0153000354766846 ]

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

29.288

null

NIST

kJ/mol

null

26.292256

kJ/mol

MOPAC_35/PM7_reference

(Trifluoromethyl)-benzene

35

0

1

FC(c1ccccc1)(F)F

3.1.0

FC(F)(F)c1ccccc1

2024.03.5

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

20240905

[ "PM7" ]

(Trifluoromethyl)-benzene H=-138.87 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, 1, 1, 9, 9, 9 ]

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

[ 0, 0, 0, 1.392699956893921, 0, 0, 2.0899999141693115, 0, 1.2074999809265137, 1.395300030708313, -0.001500000013038516, 2.4158999919891357, 0.0008999999845400453, -0.003700000001117587, 2.4237000942230225, -0.6899999976158142, -0.0035000001080334187, 1.2137999534606934, -2.1900999546051025, -0.0052999998442828655, 1.17330002784729, -0.5404999852180481, 0.0010999999940395355, -0.9485999941825867, 1.9354000091552734, 0.0005000000237487257, -0.9442999958992004, 3.179800033569336, 0.0012000000569969416, 1.2065999507904053, 1.9416999816894531, -0.0007999999797903001, 3.3582000732421875, -0.5254999995231628, -0.005400000140070915, 3.379499912261963, -2.7047998905181885, -1.0476000308990479, 0.5180000066757202, -2.7072999477386475, 1.0606000423431396, 0.5593000054359436, -2.8043999671936035, -0.02979999966919422, 2.3550000190734863 ]

[ 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 ]

-581.03208

null

NIST

kJ/mol

null

-575.3

kJ/mol

MOPAC_36/PM7_reference

(Z)-1,3,5-Hexatriene

36

0

1

C=CC=CC=C

3.1.0

C=CC=CC=C

2024.03.5

C=CC=CC=C

20240905

[ "PM7" ]

(Z)-1,3,5-Hexatriene H=41.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.0786999464035034, 0, 0, 1.823199987411499, 0, 1.1110999584197998, 1.2346999645233154, 0, 2.4421000480651855, 1.9221999645233154, 0.0007999999797903001, 3.5978000164031982, 3.3731000423431396, 0.0019000000320374966, 3.71560001373291, 3.999500036239624, 0.00279999990016222, 4.896900177001953, 1.4974000453948975, 0.00019999999494757503, -0.9943000078201294, 2.9137001037597656, 0, 1.0550999641418457, 0.1404000073671341, -0.0008999999845400453, 2.467400074005127, 1.3798999786376953, 0.0007999999797903001, 4.548699855804443, 3.9367001056671143, 0.0020000000949949026, 2.780100107192993, 3.491499900817871, 0.0027000000700354576, 5.848299980163574, 5.073999881744385, 0.0035000001080334187, 4.995999813079834 ]

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

171.9624

null

NIST

kJ/mol

null

172.175784

kJ/mol

MOPAC_37/PM7_reference

(Z)-2,2,5,5-Tetramethyl-3-hexene

37

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

(Z)-2,2,5,5-Tetramethyl-3-hexene H=-30.3 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 ]

[ 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" ]

[ 0.007400000002235174, -0.055399999022483826, -0.09839999675750732, 1.537600040435791, -0.06840000301599503, -0.0005000000237487257, 2.1486001014709473, 1.305400013923645, 0.08370000123977661, 1.9479999542236328, 2.459199905395508, -0.5612000226974487, 1.0032000541687012, 2.910399913787842, -1.6431000232696533, -0.36410000920295715, 3.2297000885009766, -1.0125999450683594, 2.1568000316619873, -0.8241999745368958, -1.1898000240325928, 1.9009000062942505, -0.8407999873161316, 1.2941999435424805, 0.8532999753952026, 1.9053000211715698, -2.791100025177002, 1.5613000392913818, 4.2179999351501465, -2.2607998847961426, -0.33709999918937683, 0.3779999911785126, -1.044600009918213, -0.4311000108718872, 0.5300999879837036, 0.7177000045776367, -0.40290001034736633, -1.069200038909912, -0.040300000458955765, 2.9467999935150146, 1.3242000341415405, 0.8440999984741211, 2.5873000621795654, 3.2973999977111816, -0.2378000020980835, -0.8080000281333923, 2.3478000164031982, -0.5419999957084656, -0.26969999074935913, 3.997999906539917, -0.23770000040531158, -1.0712000131607056, 3.596100091934204, -1.7628999948501587, 1.9083000421524048, -0.3522000014781952, -2.1445000171661377, 3.249300003051758, -0.8464999794960022, -1.114799976348877, 1.8025000095367432, -1.8588999509811401, -1.2288000583648682, 2.983099937438965, -0.9564999938011169, 1.4032000303268433, 1.5254000425338745, -0.32010000944137573, 2.1805999279022217, 1.4637999534606934, -1.843999981880188, 1.289199948310852, 0.37950000166893005, 0.9739999771118164, -2.460200071334839, 1.8299000263214111, 1.6518000364303589, -3.2177999019622803, 0.23409999907016754, 2.3129000663757324, -3.597100019454956, 2.551100015640259, 4.054599761962891, -2.6974000930786133, 1.6486999988555908, 5.011499881744385, -1.513100028038025, 0.9075000286102295, 4.587500095367432, -3.055999994277954 ]

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

-126.7752

null

NIST

kJ/mol

null

-123.235536

kJ/mol

MOPAC_38/PM7_reference

(Z)-2-Butenenitrile

38

0

1

CC=CC#N

3.1.0

CC=CC#N

2024.03.5

CC=CC#N

20240905

[ "PM7" ]

(Z)-2-Butenenitrile H=32.03 HR=NIST

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

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

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

[ 0, 0, 0, 1.4838999509811401, 0, 0, 1.6765999794006348, 0, 2.41759991645813, 1.2333999872207642, 0, 3.488100051879883, 2.2311999797821045, 0.00009999999747378752, 1.1150000095367432, -0.40779998898506165, 0.8830000162124634, 0.5206999778747559, -0.4081999957561493, -0.8794999718666077, 0.5263000130653381, 1.954800009727478, 0, -0.9872000217437744, 3.3264000415802, 0.00009999999747378752, 1.0750000476837158, -0.429500013589859, -0.0032999999821186066, -1.0108000040054321 ]

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

134.01352

null

NIST

kJ/mol

null

138.938088

kJ/mol

MOPAC_39/PM7_reference

-Te-S-(CH2)3-

39

0

1

C1CCS[Te]1

3.1.0

C1CS[Te]C1

2024.03.5

C1CS[Te]C1

20240905

[ "PM7" ]

-Te-S-(CH2)3- H=-1.8 HR=PW91D

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

[ 52, 16, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.416300058364868, 0, 0, 0.0892999991774559, 0, -2.157399892807007, 1.4788000583648682, 0.45210000872612, -2.5908000469207764, 2.6012001037597656, -0.23739999532699585, -1.8198000192642212, -0.6963000297546387, 0.6696000099182129, -2.5225000381469727, -0.13920000195503235, -1.0188000202178955, -2.4902000427246094, 1.568600058555603, 1.5568000078201294, -2.4992001056671143, 1.6029000282287598, 0.24940000474452972, -3.677500009536743, 3.588099956512451, 0.17229999601840973, -2.1059999465942383, 2.6284000873565674, -1.3206000328063965, -2.039599895477295 ]

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

-7.5312

null

PW91D

kJ/mol

null

19.681536

kJ/mol

MOPAC_40/PM7_reference

1,(1-Piperidinyl) cyclohexanecarbonitrile

40

0

1

N#CC1(CCCCC1)N1CCCCC1

3.1.0

N#CC1(N2CCCCC2)CCCCC1

2024.03.5

C1CCC(CC1)(C#N)N2CCCCC2

20240905

[ "PM7" ]

1,(1-Piperidinyl) cyclohexanecarbonitrile H=0.84 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, 6, 6, 6, 6, 7, 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, 1 ]

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

[ 0, 0, 0, 1.5311000347137451, 0, 0, 2.0759999752044678, 0, 1.430799961090088, 1.5628000497817993, 1.217900037765503, 2.2488999366760254, 0.009200000204145908, 1.2343000173568726, 2.198499917984009, -0.5170999765396118, 1.2239999771118164, 0.7605999708175659, 2.006200075149536, 1.0773999691009521, 3.664799928665161, 1.4957000017166138, 2.167799949645996, 4.54010009765625, 1.8141000270843506, 1.8380000591278076, 6.0106000900268555, 3.325200080871582, 1.6979999542236328, 6.21120023727417, 3.8508999347686768, 0.6292999982833862, 5.249499797821045, 3.486299991607666, 0.9919000267982483, 3.797600030899048, 2.073699951171875, 2.456399917602539, 1.6382999420166016, 2.4807000160217285, 3.43179988861084, 1.1704000234603882, -0.3822000026702881, -0.9282000064849854, 0.46480000019073486, -0.38339999318122864, 0.0027000000700354576, -1.0368000268936157, 1.913699984550476, -0.8838000297546387, -0.5444999933242798, 1.9098999500274658, 0.8815000057220459, -0.5540000200271606, 1.771299958229065, -0.9251000285148621, 1.9611999988555908, 3.1816000938415527, -0.012500000186264515, 1.398900032043457, -0.36309999227523804, 0.3481000065803528, 2.751800060272217, -0.390500009059906, 2.120300054550171, 2.726099967956543, -1.6234999895095825, 1.2294000387191772, 0.7694000005722046, -0.21619999408721924, 2.152400016784668, 0.23639999330043793, 0.39329999685287476, 2.242000102996826, 4.426700115203857, 1.9223999977111816, 3.1577999591827393, 4.269199848175049, 1.4011000394821167, 2.624799966812134, 6.665800094604492, 1.3073999881744385, 0.8938999772071838, 6.292699813842773, 3.553499937057495, 1.4244999885559082, 7.256899833679199, 3.8310000896453857, 2.664599895477295, 6.030700206756592, 4.945499897003174, 0.5198000073432922, 5.3420000076293945, 3.4119999408721924, -0.35569998621940613, 5.503399848937988, 3.989000082015991, 1.9391000270843506, 3.504199981689453, 3.8694000244140625, 0.19339999556541443, 3.127700090408325 ]

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

3.51456

null

NIST

kJ/mol

null

20.493232

kJ/mol

MOPAC_41/PM7_reference

1,1 Dimethoxy ethene

41

0

1

COC(=C)OC

3.1.0

C=C(OC)OC

2024.03.5

COC(=C)OC

20240905

[ "PM7" ]

1,1 Dimethoxy ethene H=-67.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.3379000425338745, 0, 0, 1.5534000396728516, 0, 2.348400115966797, 1.5496000051498413, 0.013199999928474426, -2.348599910736084, 2.1798999309539795, -0.09489999711513519, 1.0729999542236328, 2.1789000034332275, 0.09210000187158585, -1.0741000175476074, -0.6044999957084656, 0.08370000123977661, -0.8798999786376953, -0.6043999791145325, -0.07909999787807465, 0.8805000185966492, 1.023300051689148, 0.9509999752044678, 2.4593000411987305, 0.8871999979019165, -0.8519999980926514, 2.5183000564575195, 2.4202001094818115, -0.04349999874830246, 3.0237998962402344, 1.0061999559402466, -0.9297999739646912, -2.464400053024292, 0.8948000073432922, 0.8751999735832214, -2.51200008392334, 2.415600061416626, 0.048900000751018524, -3.025399923324585 ]

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

-280.7464

null

NIST

kJ/mol

null

-267.332496

kJ/mol

MOPAC_42/PM7_reference

1,1',2,2'-Tetranitro-1,2-dichloroethane

42

0

1

ClC(C(N(=O)=O)(N(=O)=O)Cl)(N(=O)=O)N(=O)=O

3.1.0

O=[N+2](=O)C(Cl)([N+2](=O)=O)C(Cl)([N+2](=O)=O)[N+2](=O)=O

2024.03.5

C(C(N(=O)=O)(N(=O)=O)Cl)(N(=O)=O)(N(=O)=O)Cl

20240905

[ "PM7" ]

1,1',2,2'-Tetranitro-1,2-dichloroethane H=8.6 HR=NIST

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

[ 6, 6, 7, 8, 8, 17, 17, 7, 8, 8, 7, 8, 8, 7, 8, 8 ]

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

[ -0.011800000444054604, 0.025499999523162842, 0.05920000001788139, 1.516800045967102, 0.0272000003606081, -0.029200000688433647, 2.04830002784729, 1.4811999797821045, -0.14149999618530273, 2.2825000286102295, 1.863800048828125, -1.2610000371932983, 2.158400058746338, 2.0817999839782715, 0.8970000147819519, 2.210200071334839, -0.704200029373169, 1.395799994468689, -0.6916000247001648, 0.8672999739646912, -1.3097000122070312, -0.4779999852180481, 0.7355999946594238, 1.357300043106079, -0.5401999950408936, 1.937600016593933, 1.3069000244140625, -0.7146000266075134, 0.00839999970048666, 2.2899999618530273, -0.616100013256073, -1.3978999853134155, 0.09070000052452087, -1.819700002670288, -1.4460999965667725, 0.08510000258684158, 0.17180000245571136, -2.31030011177063, 0.12200000137090683, 2.0536000728607178, -0.7389000058174133, -1.260599970817566, 1.2252999544143677, -1.19350004196167, -2.0100998878479004, 3.253700017929077, -0.8003000020980835, -1.3437999486923218 ]

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

35.9824

null

NIST

kJ/mol

null

0.928848

kJ/mol

MOPAC_43/PM7_reference

1,1',2-Trichloro-1,2,2'-trifluoroethane

43

0

1

FC(C(Cl)(F)F)(Cl)Cl

3.1.0

FC(F)(Cl)C(F)(Cl)Cl

2024.03.5

C(C(F)(Cl)Cl)(F)(F)Cl

20240905

[ "PM7" ]

1,1',2-Trichloro-1,2,2'-trifluoroethane H=-173.7 HR=NIST

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

[ 6, 6, 9, 17, 17, 17, 9, 9 ]

[ "C", "C", "F", "Cl", "Cl", "Cl", "F", "F" ]

[ 0, 0, 0, 1.5582000017166138, 0, 0, -0.45410001277923584, 0, -1.2506999969482422, -0.7461000084877014, 1.3502000570297241, 0.843500018119812, 2.2553999423980713, 1.417199969291687, 0.7592999935150146, 2.184000015258789, -1.4491000175476074, 0.7656000256538391, -0.4934000074863434, -1.1167000532150269, 0.5293999910354614, 1.9883999824523926, -0.007199999876320362, -1.2626999616622925 ]

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

-726.7608

null

NIST

kJ/mol

null

-731.831808

kJ/mol

MOPAC_44/PM7_reference

1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzene

44

0

1

CC(C(c1ccccc1)(C)C)(c1ccccc1)C

3.1.0

CC(C)(c1ccccc1)C(C)(C)c1ccccc1

2024.03.5

CC(C)(C1=CC=CC=C1)C(C)(C)C2=CC=CC=C2

20240905

[ "PM7" ]

1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzene H=13.7 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 ]

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.398800015449524, 0, 0, 2.1131999492645264, 0, 1.1956000328063965, 1.4401999711990356, -0.00279999990016222, 2.4147000312805176, 0.047600001096725464, -0.00559999980032444, 2.4274001121520996, -0.6647999882698059, -0.00430000014603138, 1.2307000160217285, -0.7777000069618225, -0.008299999870359898, -1.3043999671936035, 0.0017999999690800905, 0.7563999891281128, -2.393199920654297, -2.1080000400543213, 0.753000020980835, -1.1346999406814575, -1.0364999771118164, -1.5017000436782837, -1.7422000169754028, 0.29409998655319214, -2.263400077819824, -1.9097000360488892, -1.8174999952316284, -2.2665998935699463, -0.6546000242233276, -1.8127000331878662, -1.510200023651123, -3.0473999977111816, -1.1470999717712402, -1.506600022315979, -4.277699947357178, -1.8581000566482544, -1.5048999786376953, -5.475100040435791, -3.2506000995635986, -1.5048999786376953, -5.463900089263916, -3.924799919128418, -1.5061999559402466, -4.245500087738037, -3.2116000652313232, -1.5085999965667725, -3.049099922180176, 1.9485000371932983, -0.0013000000035390258, -0.9394999742507935, 3.2009999752044678, 0.002099999925121665, 1.1751999855041504, 1.996899962425232, -0.002300000051036477, 3.348099946975708, -0.48739999532699585, -0.007799999788403511, 3.374799966812134, -1.7526999711990356, -0.008299999870359898, 1.267899990081787, -0.6043000221252441, 0.8790000081062317, -3.2997000217437744, 0.9222000241279602, 0.24789999425411224, -2.6923000812530518, 0.2728999853134155, 1.7589999437332153, -2.0427000522613525, -2.6171998977661133, 0.8770999908447266, -2.0987000465393066, -2.8078999519348145, 0.2409999966621399, -0.46889999508857727, -1.930999994277954, 1.7548999786376953, -0.7267000079154968, 0.8026000261306763, -2.385999917984009, -0.9451000094413757, 0.9943000078201294, -1.7523000240325928, -2.575700044631958, 0.11729999631643295, -3.265700101852417, -2.3166000843048096, -1.2122000455856323, -2.3907999992370605, 0.25220000743865967, -2.7374000549316406, -1.7569999694824219, -0.3555999994277954, -2.0899999141693115, -3.268399953842163, -1.0063999891281128, -0.05920000001788139, -1.503499984741211, -4.314000129699707, -1.3221999406814575, -1.5037000179290771, -6.421999931335449, -3.8062000274658203, -1.5041999816894531, -6.397900104522705, -5.012700080871582, -1.5061999559402466, -4.22599983215332, -3.762500047683716, -1.5073000192642212, -2.110300064086914 ]

[ 1, 7, 1, 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, 23, 1, 7, 8, 1, 7, 10, 1, 7, 9, 1, 8, 24, 1, 8, 25, 1, 8, 26, 1, 9, 27, 1, 9, 29, 1, 9, 28, 1, 10, 13, 1, 10, 11, 1, 10, 12, 1, 11, 31, 1, 11, 32, 1, 11, 30, 1, 12, 35, 1, 12, 34, 1, 12, 33, 1, 13, 14, 2, 13, 18, 1, 14, 15, 1, 14, 36, 1, 15, 37, 1, 15, 16, 2, 16, 38, 1, 16, 17, 1, 17, 39, 1, 17, 18, 2, 18, 40, 1 ]

57.3208

null

NIST

kJ/mol

null

76.638328

kJ/mol

MOPAC_45/PM7_reference

1,1'-Diadamantylketone

45

0

1

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

3.1.0

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

2024.03.5

C1C2CC3CC1CC(C2)(C3)C(=O)C45CC6CC(CC(C6)C4)C5

20240905

[ "PM7" ]

1,1'-Diadamantylketone H=-87.9 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 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, 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", "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", "H", "H", "H", "H", "H", "H" ]

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-367.7736

null

NIST

kJ/mol

null

-339.188512

kJ/mol

MOPAC_46/PM7_reference

1,1'-Diphenyl-1,1'-bicyclohexyl

46

0

1

C1CCC(CC1)(c1ccccc1)C1(CCCCC1)c1ccccc1

3.1.0

c1ccc(C2(C3(c4ccccc4)CCCCC3)CCCCC2)cc1

2024.03.5

C1CCC(CC1)(C2=CC=CC=C2)C3(CCCCC3)C4=CC=CC=C4

20240905

[ "PM7" ]

1,1'-Diphenyl-1,1'-bicyclohexyl H=10.4 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, 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 ]

[ 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 ]

[ "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" ]

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43.5136

null

NIST

kJ/mol

null

33.898768

kJ/mol

MOPAC_47/PM7_reference

1,1'-Diphenyl-1,1'-bicyclopentyl

47

0

1

C1CCC(C1)(c1ccccc1)C1(CCCC1)c1ccccc1

3.1.0

c1ccc(C2(C3(c4ccccc4)CCCC3)CCCC2)cc1

2024.03.5

C1CCC(C1)(C2=CC=CC=C2)C3(CCCC3)C4=CC=CC=C4

20240905

[ "PM7" ]

1,1'-Diphenyl-1,1'-bicyclopentyl H=26.6 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, 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 ]

[ "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" ]

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

111.2944

null

NIST

kJ/mol

null

96.102296

kJ/mol

MOPAC_48/PM7_reference

1,1,1,2-Tetraphenylethane

48

0

1

c1ccc(cc1)CC(c1ccccc1)(c1ccccc1)c1ccccc1

3.1.0

c1ccc(CC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1

2024.03.5

C(C1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

20240905

[ "PM7" ]

1,1,1,2-Tetraphenylethane H=87.3 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 ]

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.5586999654769897, 0, 0, 2.1514999866485596, 0, 1.4005000591278076, 2.1145999431610107, -1.2856999635696411, -0.6031000018119812, 1.9449000358581543, 1.2111999988555908, -0.8317999839782715, -0.5874999761581421, 1.3307000398635864, 0.36550000309944153, 1.5168999433517456, -0.682200014591217, 2.441800117492676, 3.3907999992370605, 0.5997999906539917, 1.6442999839782715, 1.3543000221252441, -2.4504001140594482, -0.6988000273704529, 3.4521000385284424, -1.3098000288009644, -1.017199993133545, 2.093899965286255, 2.468400001525879, -0.23880000412464142, 2.063199996948242, 1.0959999561309814, -2.219099998474121, -1.1236000061035156, 2.1452999114990234, -0.6359999775886536, -0.6078000068664551, 1.7661000490188599, 1.691499948501587, 2.0845999717712402, -0.7207000255584717, 3.713200092315674, 3.9586000442504883, 0.5622000098228455, 2.914900064468384, 1.9179999828338623, -3.617799997329712, -1.2142000198364258, 4.013599872589111, -2.47379994392395, -1.5298999547958374, 2.390899896621704, 3.58489990234375, -1.0153000354766846, 2.3584001064300537, 2.213599920272827, -2.9960999488830566, -1.6583000421524048, 3.390000104904175, -0.3147999942302704, -1.1411000490188599, 3.012700080871582, 2.010200023651123, 3.303100109100342, -0.0917000025510788, 3.955899953842163, 3.2451000213623047, -3.63319993019104, -1.6318000555038452, 2.5283000469207764, 3.459199905395508, -2.396199941635132, -1.6647000312805176, 3.827699899673462, 1.0084999799728394, -0.388700008392334, -0.7802000045776367, 0.6850000023841858, -0.3418999910354614, -0.3005000054836273, -1.014799952507019, 0.5764999985694885, -1.2029000520706177, 2.267400026321411, 3.9289000034332275, 1.0967999696731567, 0.8367000222206116, 0.3179999887943268, -2.473099946975708, -0.3693000078201294, 4.060200214385986, -0.40869998931884766, -0.9350000023841858, 1.9521000385284424, 2.5848000049591064, 0.8370000123977661, 1.9217000007629395, 0.12970000505447388, -2.702399969100952, -1.107800006866455, 1.8150999546051025, -1.6727999448776245, -0.1964000016450882, 1.1380000114440918, 2.4800000190734863, 1.5753999948501587, -1.2493000030517578, 4.51609992980957, 4.9191999435424805, 1.0418000221252441, 3.0917000770568848, 1.315000057220459, -4.520500183105469, -1.2857999801635742, 5.053999900817871, -2.47979998588562, -1.8487000465393066, 2.504499912261963, 4.557300090789795, -0.5410000085830688, 2.453000068664551, 2.1113998889923096, -4.07480001449585, -2.0657999515533447, 4.023399829864502, -1.0994000434875488, -1.1468000411987305, 3.3499999046325684, 3.044300079345703, 3.74399995803833, -0.11779999732971191, 4.948800086975098, 3.6826999187469482, -4.543900012969971, -2.0322999954223633, 2.759700059890747, 4.3308000564575195, -3.002500057220459, -2.077199935913086, 4.801799774169922, 1.2577999830245972 ]

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

365.2632

null

NIST

kJ/mol

null

375.580944

kJ/mol

MOPAC_49/PM7_reference

1,1,1-Ethanetricarbonitrile

49

0

1

N#CC(C#N)(C#N)C

3.1.0

CC(C#N)(C#N)C#N

2024.03.5

CC(C#N)(C#N)C#N

20240905

[ "PM7" ]

1,1,1-Ethanetricarbonitrile H=100.97 HR=NIST

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

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

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

[ 0, 0, 0, 1.5420000553131104, 0, 0, 2.032599925994873, 0, 1.3801000118255615, 2.410599946975708, 0.00009999999747378752, 2.470400094985962, 2.0309998989105225, 1.1964000463485718, -0.6894999742507935, 2.406899929046631, 2.1417999267578125, -1.2339999675750732, 2.032599925994873, -1.1943999528884888, -0.6915000081062317, 2.4105000495910645, -2.1373000144958496, -1.2388999462127686, -0.4047999978065491, -0.0010999999940395355, -1.0232000350952148, -0.4050000011920929, -0.8855000138282776, 0.5126000046730042, -0.4049000144004822, 0.8866999745368958, 0.5105999708175659 ]

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

422.45848

null

NIST

kJ/mol

null

396.58044

kJ/mol

MOPAC_50/PM7_reference

1,1,1-Tribromoethane

50

0

1

CC(Br)(Br)Br

3.1.0

CC(Br)(Br)Br

2024.03.5

CC(Br)(Br)Br

20240905

[ "PM7" ]

1,1,1-Tribromoethane H=-1.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.4983999729156494, 0, 0, 2.18149995803833, 0, 1.836400032043457, 2.1814000606536865, -1.590399980545044, -0.91839998960495, 2.1810998916625977, 1.590499997138977, -0.9182999730110168, -0.42649999260902405, -0.002099999925121665, -1.0188000202178955, -0.42660000920295715, 0.883400022983551, 0.5074999928474426, -0.42669999599456787, -0.8812000155448914, 0.5112000107765198 ]

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

-4.6024

null

NIST

kJ/mol

null

-1.393272

kJ/mol

MOPAC_51/PM7_reference

1,1,1-Trichloroethane

51

0

1

CC(Cl)(Cl)Cl

3.1.0

CC(Cl)(Cl)Cl

2024.03.5

CC(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

1,1,1-Trichloroethane H=-35.5 HR=C&P1970 S=77.22 CP=22.3

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

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

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

[ 0, 0, 0, 1.492300033569336, 0, 0, 2.125200033187866, 0, 1.6506999731063843, 2.125200033187866, -1.4296000003814697, -0.8253999948501587, 2.125200033187866, 1.4296000003814697, -0.8253999948501587, -0.42309999465942383, 0.8845999836921692, 0.510699987411499, -0.42309999465942383, 0, -1.0214999914169312, -0.42309999465942383, -0.8845999836921692, 0.510699987411499 ]

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

-148.532

null

C&P1970

kJ/mol

null

323.08848

J/mol/K

93.3032

J/mol/K

null

-151.912672

kJ/mol

MOPAC_52/PM7_reference

1,1,1-Tricyano-2-phenyl ethane

52

0

1

N#CC(Cc1ccccc1)(C#N)C#N

3.1.0

N#CC(C#N)(C#N)Cc1ccccc1

2024.03.5

C(C1=CC=CC=C1)C(C#N)(C#N)C#N

20240905

[ "PM7" ]

1,1,1-Tricyano-2-phenyl ethane H=129.24 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, 7, 6, 6, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4634000062942505, 0, 0, 2.6173999309539795, 0, 0.00989999994635582, -0.5504000186920166, 1.4423999786376953, -0.20679999887943268, -0.5099999904632568, -0.8981000185012817, -1.0365999937057495, -0.921999990940094, -1.604099988937378, -1.8513000011444092, -0.4666999876499176, -0.4787999987602234, 1.3063000440597534, -0.836899995803833, -0.8458999991416931, 2.335700035095215, -0.1868000030517578, 2.1347999572753906, -1.4878000020980835, 0.5950999855995178, 1.5714000463485718, -2.4925999641418457, 0.8769000172615051, 2.2960000038146973, -3.651900053024292, 0.38040000200271606, 3.5855000019073486, -3.812999963760376, -0.4032000005245209, 4.1539998054504395, -2.808500051498413, -0.6855999827384949, 3.434000015258789, -1.652999997138977, -1.6634999513626099, 1.405400037765503, -0.12330000102519989, -0.20739999413490295, 2.071700096130371, 0.6499000191688538, 1.0019999742507935, 0.5666999816894531, -2.4038000106811523, 1.4895999431610107, 1.8449000120162964, -4.432300090789795, 0.6011999845504761, 4.14870023727417, -4.717800140380859, -0.7943999767303467, 5.163000106811523, -2.9296998977661133, -1.2984999418258667, 3.886899948120117, -0.8754000067710876 ]

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

540.74016

null

NIST

kJ/mol

null

521.51468

kJ/mol

MOPAC_53/PM7_reference

1,1,1-Trifluoro-2-iodoethane

53

0

1

ICC(F)(F)F

3.1.0

FC(F)(F)CI

2024.03.5

C(C(F)(F)F)I

20240905

[ "PM7" ]

1,1,1-Trifluoro-2-iodoethane H=-155.05 HR=NIST

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

[ 6, 6, 9, 1, 1, 9, 9, 53 ]

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

[ 0, 0, 0, 1.5197999477386475, 0, 0, -0.5590999722480774, 0, -1.2086999416351318, 1.920199990272522, -0.8744000196456909, -0.5511999726295471, 1.9212000370025635, -0.05849999934434891, 1.0313999652862549, -0.5626000165939331, 1.0240999460220337, 0.6388000249862671, -0.5099999904632568, -1.0800000429153442, 0.597000002861023, 2.378000020980835, 1.7615000009536743, -0.9144999980926514 ]

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

-648.7292

null

NIST

kJ/mol

null

-632.733768

kJ/mol

MOPAC_54/PM7_reference

1,1,1-Trifluoroethane

54

0

1

CC(F)(F)F

3.1.0

CC(F)(F)F

2024.03.5

CC(F)(F)F

20240905

[ "SYMMETRY", "PM7" ]

1,1,1-Trifluoroethane I=13.8 IR=LLNBS82 D=2.32 H=-178.9 HR=NIST DR=MCC1963 S=66.9 CP=18.69

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

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

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

[ 0, 0, 0, 1.5120999813079834, 0, 0, 2.0604000091552734, 0, 1.215999960899353, 2.0604000091552734, -1.0530999898910522, -0.6079999804496765, 2.0604000091552734, 1.0530999898910522, -0.6079999804496765, -0.41029998660087585, 0.8860999941825867, 0.5116000175476074, -0.41029998660087585, 0, -1.0232000350952148, -0.41029998660087585, -0.8860999941825867, 0.5116000175476074 ]

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

-748.5176

null

NIST

kJ/mol

13.8

null

LLNBS82

eV

279.9096

J/mol/K

78.19896

J/mol/K

2.32

MCC1963

D

-731.158184

kJ/mol

MOPAC_55/PM7_reference

1,1,1-Trinitroethane

55

0

1

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

3.1.0

CC([N+2](=O)=O)([N+2](=O)=O)[N+2](=O)=O

2024.03.5

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

20240905

[ "PM7" ]

1,1,1-Trinitroethane H=-12.4 HR=IP1973

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

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

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

[ 0.02239999920129776, 0.034299999475479126, 0.004800000227987766, 1.559499979019165, -0.007899999618530273, -0.029899999499320984, 2.0855000019073486, 1.4365999698638916, 0.019600000232458115, 1.2903000116348267, 2.2967000007629395, 0.3093999922275543, 2.0485999584198, -0.7522000074386597, 1.2249000072479248, 2.044100046157837, -0.7074000239372253, -1.2771999835968018, 3.255199909210205, 1.5733000040054321, -0.25200000405311584, -0.5141000151634216, 0.33869999647140503, -1.0343999862670898, -0.5045999884605408, -0.24770000576972961, 1.0530999898910522, 1.9259999990463257, -1.954300045967102, 1.1943999528884888, 2.5129001140594482, -0.07919999957084656, 2.1120998859405518, 1.582800030708313, -0.29919999837875366, -2.1956000328063965, 1.815000057220459, -1.7896000146865845, -1.2668999433517456, 3.138700008392334, -0.6200000047683716, -1.4085999727249146 ]

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

-51.8816

null

IP1973

kJ/mol

null

-3.372304

kJ/mol

MOPAC_56/PM7_reference

1,1,2,2-Tetra-t-butylethane

56

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "INT", "PM7" ]

1,1,2,2-Tetra-t-butylethane H=-59.9 HR=NIST

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

[ 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 ]

[ "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" ]

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[ 1, 19, 1, 1, 15, 1, 1, 2, 1, 1, 11, 1, 2, 7, 1, 2, 20, 1, 2, 3, 1, 3, 4, 1, 3, 5, 1, 3, 6, 1, 4, 21, 1, 4, 22, 1, 4, 23, 1, 5, 24, 1, 5, 42, 1, 5, 26, 1, 6, 27, 1, 6, 48, 1, 6, 29, 1, 7, 10, 1, 7, 8, 1, 7, 9, 1, 8, 32, 1, 8, 31, 1, 8, 30, 1, 9, 35, 1, 9, 45, 1, 9, 33, 1, 10, 38, 1, 10, 37, 1, 10, 36, 1, 11, 12, 1, 11, 14, 1, 11, 13, 1, 12, 39, 1, 12, 40, 1, 12, 41, 1, 13, 43, 1, 13, 25, 1, 13, 44, 1, 14, 46, 1, 14, 34, 1, 14, 47, 1, 15, 17, 1, 15, 18, 1, 15, 16, 1, 16, 50, 1, 16, 49, 1, 16, 28, 1, 17, 52, 1, 17, 53, 1, 17, 51, 1, 18, 54, 1, 18, 56, 1, 18, 55, 1 ]

-250.6216

null

NIST

kJ/mol

null

-232.224552

kJ/mol

MOPAC_57/PM7_reference

1,1,2,2-Tetrachloroethane

57

0

1

ClC(C(Cl)Cl)Cl

3.1.0

ClC(Cl)C(Cl)Cl

2024.03.5

C(C(Cl)Cl)(Cl)Cl

20240905

[ "PM7" ]

1,1,2,2-Tetrachloroethane H=-37.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.507699966430664, 0, 0, -0.580299973487854, 0, -1.6693999767303467, -0.5830000042915344, -1.4768999814987183, 0.7739999890327454, 2.0906999111175537, -0.007699999958276749, 1.6679999828338623, 2.0878000259399414, 1.482100009918213, -0.767799973487854, -0.47200000286102295, 0.8646000027656555, 0.5205000042915344, 1.9793000221252441, -0.861299991607666, -0.526199996471405 ]

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

-155.6448

null

NIST

kJ/mol

null

-150.921064

kJ/mol

MOPAC_58/PM7_reference

1,1,2,2-Tetraphenylethane

58

0

1

c1ccc(cc1)C(C(c1ccccc1)c1ccccc1)c1ccccc1

3.1.0

c1ccc(C(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)C(C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4

20240905

[ "PM7" ]

1,1,2,2-Tetraphenylethane H=85.4 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, 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, 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", "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" ]

[ 0, 0, 0, 1.5539000034332275, 0, 0, 2.041100025177002, 0, 1.4285999536514282, 2.155600070953369, 1.1642999649047852, -0.7440999746322632, -0.48829999566078186, -1.277999997138977, 0.6376000046730042, -0.6047999858856201, 0.14329999685287476, -1.3730000257492065, 1.9702999591827393, 1.1541999578475952, 2.2102999687194824, 2.543600082397461, -1.180799961090088, 1.979699969291687, 3.4177000522613525, 0.9952999949455261, -1.3221999406814575, 1.5045000314712524, 2.3926000595092773, -0.8634999990463257, -1.0080000162124634, -1.2417000532150269, 1.9330999851226807, -0.40290001034736633, -2.4946999549865723, -0.04129999876022339, 0.05090000107884407, -0.2827000021934509, -2.5285000801086426, -1.8768999576568604, 0.7152000069618225, -1.4745999574661255, 2.392899990081787, 1.1253000497817993, 3.536799907684326, 2.9632999897003174, -1.2073999643325806, 3.307499885559082, 4.016499996185303, 2.04259991645813, -2.016400098800659, 2.1047000885009766, 3.438699960708618, -1.561400055885315, -1.4306000471115112, -2.417799949645996, 2.5481998920440674, -0.8278999924659729, -3.6684000492095947, 0.5753999948501587, -0.5546000003814697, -0.1298000067472458, -3.7741000652313232, -2.481100082397461, 0.8634999990463257, -2.7195000648498535, 2.887200117111206, -0.05550000071525574, 4.088099956512451, 3.359999895095825, 3.2660999298095703, -2.1396000385284424, -1.3394999504089355, -3.632499933242798, 1.871500015258789, -1.8199000358581543, 0.44359999895095825, -3.87280011177063, -0.3334999978542328, 0.8730999827384949, 0.6252999901771545, 1.8878999948501587, -0.9496999979019165, -0.5012000203132629, 1.5931999683380127, 2.0810999870300293, 1.7811000347137451, 2.5961999893188477, -2.0864999294281006, 1.3787000179290771, 3.938499927520752, 0.04490000009536743, -1.2242000102996826, 0.5184000134468079, 2.5404000282287598, -0.42730000615119934, -1.0722999572753906, -0.2980000078678131, 2.4711999893188477, -0.013199999928474426, -2.5253000259399414, -1.0576000213623047, 1.0441999435424805, -0.7235000133514404, -2.470099925994873, -2.401099920272827, 1.0392999649047852, -0.5778999924659729, 2.3378000259399414, 2.0269999504089355, 4.1427001953125, 3.3475000858306885, -2.13070011138916, 3.7356998920440674, 4.998600006103516, 1.9057999849319458, -2.463599920272827, 1.5875999927520752, 4.391200065612793, -1.6567000150680542, -1.8288999795913696, -2.386899948120117, 3.559999942779541, -0.7609999775886536, -4.614799976348877, 0.04340000078082085, -0.033900000154972076, -0.4571000039577484, -4.671599864959717, -3.471299886703491, 1.3079999685287476, -2.7925000190734863, 3.21370005607605, -0.0778999999165535, 5.12470006942749, 3.8259999752044678, 4.082300186157227, -2.6854000091552734, -1.6683000326156616, -4.549900054931641, 2.3531999588012695, -2.290299892425537, 0.5636000037193298, -4.845200061798096 ]

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

357.3136

null

NIST

kJ/mol

null

359.472544

kJ/mol

MOPAC_59/PM7_reference

1,1,2-Trifluoro-2-chloroethyl perfluoroheptylether

59

0

1

FC(C(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl

3.1.0

FC(Cl)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

2024.03.5

C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(C(F)Cl)(F)F

20240905

[ "PM7" ]

1,1,2-Trifluoro-2-chloroethyl perfluoroheptylether H=-810.7 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 ]

[ 6, 6, 8, 6, 6, 6, 6, 6, 17, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 6, 9, 9, 6, 9, 9, 1, 1, 1, 1 ]

[ "C", "C", "O", "C", "C", "C", "C", "C", "Cl", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "C", "F", "F", "C", "F", "F", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5526000261306763, 0, 0, 1.9194999933242798, 0, 1.3291000127792358, 3.303299903869629, -0.029600000008940697, 1.6520999670028687, 3.2509000301361084, -0.5601999759674072, 3.100399971008301, 4.660999774932861, -0.8270000219345093, 3.7356998920440674, 4.632500171661377, -1.0693000555038452, 5.281599998474121, 5.96019983291626, -1.6749999523162842, 5.850599765777588, -0.5404999852180481, -1.6052000522613525, 0.48590001463890076, -0.42480000853538513, 0.19179999828338623, -1.256100058555603, 2.0745999813079834, -1.0328999757766724, -0.6601999998092651, 2.0629000663757324, 1.063099980354309, -0.6256999969482422, 2.572999954223633, 0.2824999988079071, 3.884500026702881, 2.537400007247925, -1.6878000497817993, 3.160900115966797, 5.2316999435424805, -1.8691999912261963, 3.1285998821258545, 5.481900215148926, 0.19200000166893005, 3.47189998626709, 4.358099937438965, 0.07919999957084656, 5.900599956512451, 3.615000009536743, -1.8708000183105469, 5.597700119018555, 6.063300132751465, -2.9458999633789062, 5.454500198364258, 7.006899833679199, -1.0687999725341797, 5.2906999588012695, 6.081299781799316, -1.5980000495910645, 7.409999847412109, 4.936200141906738, -2.00819993019104, 7.961400032043457, 6.179699897766113, -0.3199000060558319, 7.776599884033203, 7.272200107574463, -2.4342000484466553, 7.989799976348877, 7.494999885559082, -2.0380001068115234, 9.249600410461426, 8.393500328063965, -2.073699951171875, 7.351500034332275, -0.43149998784065247, 0.7595999836921692, 0.7039999961853027, 3.7002999782562256, 1.0042999982833862, 1.5916999578475952, 3.8880999088287354, -0.6944000124931335, 0.9896000027656555, 7.10230016708374, -3.5522000789642334, 7.933899879455566 ]

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

-3,391.9688

null

NIST

kJ/mol

null

-3,364.538496

kJ/mol

MOPAC_60/PM7_reference

1,1,2-Trifluoro-2-chloroethyl dodecafluoroheptylether

60

0

1

FC(C(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl

3.1.0

FC(Cl)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

2024.03.5

C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(C(F)Cl)(F)F

20240905

[ "INT", "PM7" ]

1,1,2-Trifluoro-2-chloroethyl dodecafluoroheptylether H=-810.684 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, 8, 6, 6, 6, 6, 6, 17, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 6, 9, 9, 6, 9, 9, 1, 1, 1, 1 ]

[ "C", "C", "O", "C", "C", "C", "C", "C", "Cl", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "C", "F", "F", "C", "F", "F", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5507999658584595, 0, 0, 1.9191999435424805, 0, 1.3316999673843384, 3.279099941253662, -0.1881999969482422, 1.6611000299453735, 3.4247000217437744, -1.6728999614715576, 2.051800012588501, 4.762499809265137, -2.015000104904175, 2.797600030899048, 4.993299961090088, -3.5429999828338623, 3.043100118637085, 6.17080020904541, -3.853300094604492, 4.030600070953369, -0.5375999808311462, 0.06889999657869339, -1.6763999462127686, -0.4180000126361847, 1.1241999864578247, 0.59579998254776, 2.0546000003814697, -1.0420000553131104, -0.6603000164031982, 2.0725998878479004, 1.0575000047683716, -0.6230000257492065, 2.3982999324798584, -2.0517001152038574, 2.8190999031066895, 3.3189001083374023, -2.465399980545044, 0.9814000129699707, 5.797100067138672, -1.5232000350952148, 2.1120998859405518, 4.8059000968933105, -1.3655999898910522, 3.962599992752075, 3.8757998943328857, -4.10260009765625, 3.5078001022338867, 5.2052001953125, -4.14900016784668, 1.8741999864578247, 7.187399864196777, -3.023699998855591, 3.7927000522613525, 5.784800052642822, -3.54259991645813, 5.269800186157227, 6.6717000007629395, -5.335400104522705, 3.985100030899048, 5.650700092315674, -6.138999938964844, 3.6747000217437744, 7.016499996185303, -5.723800182342529, 5.215099811553955, 7.869699954986572, -5.6031999588012695, 3.0072999000549316, 8.956600189208984, -4.998899936676025, 3.504300117492676, 7.644700050354004, -4.944399833679199, 1.8631000518798828, -0.43479999899864197, -0.9097999930381775, 0.4934000074863434, 3.41129994392395, 0.4893999993801117, 2.5357000827789307, 3.9860000610351562, 0.11630000174045563, 0.8672999739646912, 8.05679988861084, -6.704899787902832, 2.8208999633789062 ]

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

-3,391.901856

null

NIST

kJ/mol

null

-3,373.07804

kJ/mol

MOPAC_61/PM7_reference

1,1,4-Trimethylcycloheptane

61

0

1

CC1CCCCC(CC1)(C)C

3.1.0

CC1CCCCC(C)(C)CC1

2024.03.5

CC1CCCCC(C)(C)CC1

20240905

[ "PM7" ]

1,1,4-Trimethylcycloheptane H=-50.26 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 ]

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.5465999841690063, 0, 0, 2.2098000049591064, 0, 1.3831000328063965, 2.4077999591827393, 1.4144999980926514, 1.9575999975204468, 1.6589000225067139, 1.6335999965667725, 3.278700113296509, 0.19519999623298645, 2.0715999603271484, 3.077899932861328, -0.6313999891281128, 1.0056999921798706, 2.3326001167297363, -0.5909000039100647, 1.179800033569336, 0.805400013923645, -0.44769999384880066, 0.18520000576972961, -1.4717999696731567, -0.541700005531311, -1.3523000478744507, 0.48579999804496765, -0.4341999888420105, 2.344399929046631, 4.453499794006348, 1.90910005569458, 0.8702999949455261, -0.5799000263214111, 1.892899990081787, -0.8899999856948853, -0.5619999766349792, 3.1933999061584473, -0.5026000142097473, 1.3095999956130981, 1.622499942779541, -0.6237999796867371, 2.081700086593628, 3.488100051879883, 1.5920000076293945, 2.1189000606536865, 2.095599889755249, 2.178800106048584, 1.222499966621399, 2.1851000785827637, 2.4098000526428223, 3.868299961090088, 1.69760000705719, 0.7184000015258789, 3.896899938583374, 0.18449999392032623, 3.020699977874756, 2.49180006980896, -1.6850999593734741, 1.051800012588501, 2.6677000522613525, -0.2842999994754791, 0.00009999999747378752, 2.629300117492676, -1.6233999729156494, 1.3674999475479126, 0.4503999948501587, -0.026799999177455902, 2.094899892807007, 0.5422000288963318, -1.5354000329971313, 0.11320000141859055, -1.566100001335144, -0.14390000700950623, 1.160599946975708, -1.8623000383377075, -0.012299999594688416, -0.5817000269889832, -2.11899995803833, -0.13760000467300415, -1.624899983406067, 1.4665000438690186, -1.632699966430664, -1.3315999507904053, 0.5748999714851379, -0.2768999934196472, -2.1582999229431152, -0.2061000019311905, -0.47099998593330383, 1.4364999532699585, 5.064000129699707, -1.457900047302246, 2.719899892807007, 4.353400230407715, 0.13580000400543213, 3.0952000617980957, 5.010200023651123 ]

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

-210.28784

null

NIST

kJ/mol

null

-199.852944

kJ/mol

MOPAC_62/PM7_reference

1,1-Bis(difluoroamine)heptane

62

0

1

CCCCCCC(N(F)F)N(F)F

3.1.0

CCCCCCC(N(F)F)N(F)F

2024.03.5

CCCCCCC(N(F)F)N(F)F

20240905

[ "PM7" ]

1,1-Bis(difluoroamine)heptane H=-52.8 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 ]

[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 9, 9, 9, 9, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.03909999877214432, -0.008500000461935997, 0.05730000138282776, 1.4807000160217285, 0.07039999961853027, 0.1995999962091446, 1.9912999868392944, 1.4852999448776245, -0.10499999672174454, 3.517699956893921, 1.5492000579833984, 0.03539999946951866, 4.029799938201904, 2.9700000286102295, -0.23160000145435333, 5.557799816131592, 3.0113000869750977, -0.11479999870061874, 6.085100173950195, 4.44290018081665, -0.35370001196861267, 7.535900115966797, 4.334799766540527, -0.7020000219345093, 5.677299976348877, 5.314000129699707, 0.7908999919891357, 8.245599746704102, 4.012199878692627, 0.4300000071525574, 8.028900146484375, 5.600599765777588, -0.9212999939918518, 6.197700023651123, 6.571300029754639, 0.582099974155426, 6.396900177001953, 4.961400032043457, 1.9075000286102295, -0.40560001134872437, -1.0168999433517456, 0.28110000491142273, -0.3617999851703644, 0.2393999993801117, -0.9599999785423279, -0.5436000227928162, 0.6832000017166138, 0.7411999702453613, 1.9601999521255493, -0.6600000262260437, -0.47920000553131104, 1.778499960899353, -0.22660000622272491, 1.2232999801635742, 1.514299988746643, 2.213200092315674, 0.578000009059906, 1.6877000331878662, 1.7843999862670898, -1.125100016593933, 3.989300012588501, 0.8342999815940857, -0.6647999882698059, 3.8150999546051025, 1.2233999967575073, 1.0507999658584595, 3.571199893951416, 3.677999973297119, 0.48910000920295715, 3.706899881362915, 3.3060998916625977, -1.2345999479293823, 6.0142998695373535, 2.327399969100952, -0.8629999756813049, 5.8734002113342285, 2.6187000274658203, 0.871399998664856, 5.570499897003174, 4.872099876403809, -1.2727999687194824 ]

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

-220.9152

null

NIST

kJ/mol

null

-213.94884

kJ/mol

MOPAC_63/PM7_reference

1,1-Diacetoxyethane

63

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

1,1-Diacetoxyethane H=-194.2 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, 8, 6, 8, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.09239999949932098, -0.07039999961853027, -0.0414000004529953, -0.14489999413490295, 0.7644000053405762, -0.8755999803543091, 0.3294000029563904, 2.177999973297119, -0.8953999876976013, -0.9160000085830688, 0.5332000255584717, -1.9642000198364258, -1.4717999696731567, -0.7669000029563904, -2.1826000213623047, -0.43810001015663147, -1.708799958229065, -2.0078001022338867, -0.42669999599456787, -2.453000068664551, -0.8500000238418579, -1.4175000190734863, -2.6008999347686768, -0.18979999423027039, 0.9208999872207642, -3.0494000911712646, -0.6618000268936157, -1.8378000259399414, -0.7814000248908997, -3.6561999320983887, 0.04520000144839287, 2.7095000743865967, -1.8170000314712524, 1.4270000457763672, 2.2153000831604004, -0.8077999949455261, -0.08730000257492065, 2.7367000579833984, -0.04170000180602074, -2.3057000637054443, -0.9100000262260437, -1.4637999534606934, 1.4484000205993652, -2.5123000144958496, 0.14910000562667847, 1.5484000444412231, -2.974299907684326, -1.563099980354309, 0.8503999710083008, -4.107900142669678, -0.36959999799728394, -2.254300117492676, -1.7554999589920044, -3.9437999725341797, -0.953000009059906, -0.6021999716758728, -4.284999847412109, -2.5724000930786133, -0.00039999998989515007, -3.889699935913086 ]

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

-812.5328

null

NIST

kJ/mol

null

-820.892432

kJ/mol

MOPAC_64/PM7_reference

1,1-Dibromoethane

64

0

1

CC(Br)Br

3.1.0

CC(Br)Br

2024.03.5

CC(Br)Br

20240905

[ "PM7" ]

1,1-Dibromoethane H=-9.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.5027999877929688, 0, 0, 2.1942999362945557, 0, 1.8317999839782715, 2.1940999031066895, -1.5649000406265259, -0.9526000022888184, -0.435699999332428, -0.878600001335144, 0.5030999779701233, -0.41119998693466187, 0.01140000019222498, -1.0226000547409058, -0.4108999967575073, 0.8877000212669373, 0.5077999830245972, 1.9393999576568604, 0.8858000040054321, -0.49869999289512634 ]

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

-41.0032

null

NIST

kJ/mol

null

-32.271192

kJ/mol

MOPAC_65/PM7_reference

1,1-Dibutoxypropane

65

0

1

CCC(OCCCC)OCCCC

3.1.0

CCCCOC(CC)OCCCC

2024.03.5

CCCCOC(CC)OCCCC

20240905

[ "PM7" ]

1,1-Dibutoxypropane H=-132.1 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, 36, 37 ]

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

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

[ 0, 0, 0, 1.5288000106811523, 0, 0, 2.07069993019104, 0, 1.4321000576019287, 3.602099895477295, 0.07020000368356705, 1.4240000247955322, 3.9625000953674316, 0.12939999997615814, 2.7943999767303467, 5.196000099182129, -0.4472000002861023, 3.1540000438690186, 6.240499973297119, 0.49079999327659607, 3.030100107192993, 6.625800132751465, 0.8388000130653381, 1.710800051689148, 8.096400260925293, 1.2519999742507935, 1.8360999822616577, 8.639200210571289, 1.7062000036239624, 0.4779999852180481, 10.100099563598633, 2.1407999992370605, 0.597100019454956, 5.086400032043457, -0.6787999868392944, 4.669099807739258, 5.052599906921387, -2.1675000190734863, 4.991000175476074, -0.4000999927520752, 0.8840000033378601, 0.5099999904632568, -0.4007999897003174, -0.8827999830245972, 0.5109000205993652, -0.39820000529289246, -0.00019999999494757503, -1.020300030708313, 1.9027999639511108, 0.885699987411499, -0.5489000082015991, 1.9056999683380127, -0.8823000192642212, -0.5511999726295471, 1.6658999919891357, 0.8565000295639038, 2.006200075149536, 1.7383999824523926, -0.9010999798774719, 1.9803999662399292, 3.966399908065796, 0.9975000023841858, 0.9467999935150146, 4.048600196838379, -0.8052999973297119, 0.9246000051498413, 5.413300037384033, -1.3479000329971313, 2.5476999282836914, 5.986000061035156, 1.6825000047683716, 1.3941999673843384, 6.497200012207031, -0.009200000204145908, 1.0188000202178955, 8.190299987792969, 2.0606000423431396, 2.5869998931884766, 8.691399574279785, 0.4104999899864197, 2.237299919128418, 8.02970027923584, 2.5427000522613525, 0.0851999968290329, 8.549099922180176, 0.888700008392334, -0.2621999979019165, 10.212599754333496, 2.9756999015808105, 1.2984999418258667, 10.734100341796875, 1.32260000705719, 0.9567999839782715, 10.498499870300293, 2.466599941253662, -0.36970001459121704, 5.9380998611450195, -0.18219999969005585, 5.179800033569336, 4.177499771118164, -0.16979999840259552, 5.053400039672852, 5.954800128936768, -2.679800033569336, 4.63700008392334, 4.186100006103516, -2.6582000255584717, 4.531499862670898, 4.985499858856201, -2.3348000049591064, 6.07289981842041 ]

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

-552.7064

null

NIST

kJ/mol

null

-554.903

kJ/mol

MOPAC_66/PM7_reference

1,1-Dichloro-1-nitro-propane

66

0

1

CCC(N(=O)=O)(Cl)Cl

3.1.0

CCC(Cl)(Cl)[N+2](=O)=O

2024.03.5

CCC(N(=O)=O)(Cl)Cl

20240905

[ "PM7" ]

1,1-Dichloro-1-nitro-propane H=-40.2 HR=NIST

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

[ 6, 6, 6, 7, 17, 17, 8, 8, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5253000259399414, 0, 0, 2.1031999588012695, 0, 1.399999976158142, 1.7907999753952026, 1.2863999605178833, 2.1582999229431152, 3.8729000091552734, -0.08370000123977661, 1.320199966430664, 1.5354000329971313, -1.3791999816894531, 2.3297998905181885, 1.7853000164031982, 2.3050999641418457, 1.4955999851226807, 1.5896999835968018, 1.2170000076293945, 3.3506999015808105, -0.4147000014781952, 0.8532999753952026, 0.554099977016449, -0.3887999951839447, 0.07670000195503235, -1.0255999565124512, -0.4253000020980835, -0.9158999919891357, 0.4293000102043152, 1.896299958229065, 0.8910999894142151, -0.5648999810218811, 1.9005999565124512, -0.8809000253677368, -0.5709999799728394 ]

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

-168.1968

null

NIST

kJ/mol

null

-148.51108

kJ/mol

MOPAC_67/PM7_reference

1,1-Dichloroethane

67

0

1

CC(Cl)Cl

3.1.0

CC(Cl)Cl

2024.03.5

CC(Cl)Cl

20240905

[ "PM7" ]

1,1-Dichloroethane H=-30.5 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.4986000061035156, 0, 0, -0.5963000059127808, 0, -1.6734999418258667, -0.5985000133514404, -1.4745999574661255, 0.7882000207901001, -0.47540000081062317, 0.8571000099182129, 0.5163000226020813, 1.9115999937057495, -0.038600001484155655, 1.0217000246047974, 1.9283000230789185, -0.8608999848365784, -0.5407000184059143, 1.9111000299453735, 0.9050999879837036, -0.475600004196167 ]

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

-127.612

null

WHSMC03

kJ/mol

null

-132.034488

kJ/mol

MOPAC_68/PM7_reference

1,1-Dichloroethylene

68

0

1

ClC(=C)Cl

3.1.0

C=C(Cl)Cl

2024.03.5

C=C(Cl)Cl

20240905

[ "PM7" ]

1,1-Dichloroethylene H=0.6 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.3229999542236328, 0, 0, -0.9311000108718872, 0, -1.4240000247955322, -0.9305999875068665, 0, 1.424399971961975, 1.9266999959945679, 0, 0.9007999897003174, 1.926900029182434, 0, -0.900600016117096 ]

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

2.5104

null

WHSMC03

kJ/mol

null

0.677808

kJ/mol

MOPAC_69/PM7_reference

1,1-Diethoxy ethane

69

0

1

CCOC(OCC)C

3.1.0

CCOC(C)OCC

2024.03.5

CCOC(C)OCC

20240905

[ "PM7" ]

1,1-Diethoxy ethane H=-108.41 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, 8, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.010099999606609344, -0.09480000287294388, -0.07559999823570251, 1.5062999725341797, -0.13030000030994415, 0.06889999657869339, 1.816499948501587, 1.0514999628067017, 0.7736999988555908, 3.196000099182129, 1.3499000072479248, 0.8892999887466431, 3.719599962234497, 1.9630999565124512, -0.40560001134872437, 1.9918999671936035, -1.2554999589920044, 0.7486000061035156, 1.586300015449524, -1.440500020980835, 2.093600034713745, 0.4478999972343445, -2.4547998905181885, 2.1482999324798584, -0.3910999894142151, -1.0714999437332153, -0.39480000734329224, -0.4918000102043152, 0.16830000281333923, 0.8754000067710876, -0.3160000145435333, 0.6589000225067139, -0.8101999759674072, 2.06030011177063, -0.1979999989271164, -0.8928999900817871, 3.2014999389648438, 2.0792999267578125, 1.7223000526428223, 3.7607998847961426, 0.4490000009536743, 1.1855000257492065, 3.814199924468994, 1.215999960899353, -1.2010999917984009, 3.036400079727173, 2.742000102996826, -0.7684999704360962, 4.703499794006348, 2.420799970626831, -0.2599000036716461, 2.5069000720977783, -1.8344999551773071, 2.5662999153137207, 1.31850004196167, -0.48019999265670776, 2.5664000511169434, -0.5095000267028809, -2.0104000568389893, 1.8586000204086304, 0.6401000022888184, -3.287100076675415, 1.4580999612808228, 0.3352000117301941, -2.8714001178741455, 3.1542000770568848 ]

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

-453.58744

null

NIST

kJ/mol

null

-471.482408

kJ/mol

MOPAC_70/PM7_reference

1,1-Difluoroethane

70

0

1

CC(F)F

3.1.0

CC(F)F

2024.03.5

CC(F)F

20240905

[ "PM7" ]

1,1-Difluoroethane D=2.3 H=-118.8 HR=C&P1970 I=12.8 IR=LLNBS82 DR=MCC1963

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

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

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

[ 0, 0, 0, 1.5234999656677246, 0, 0, 1.9946000576019287, 0, 1.2632999420166016, 1.9941999912261963, -1.173799991607666, -0.46779999136924744, 1.982300043106079, 0.8550000190734863, -0.580299973487854, -0.3995000123977661, 0.9164999723434448, 0.4546999931335449, -0.3993000090122223, -0.06509999930858612, -1.0210000276565552, -0.42260000109672546, -0.8463000059127808, 0.5630999803543091 ]

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

-497.0592

null

C&P1970

kJ/mol

12.8

null

LLNBS82

eV

null

2.3

MCC1963

D

-473.87984

kJ/mol

MOPAC_71/PM7_reference

1,1-Dimethoxy-2-butene

71

0

1

CC=CC(OC)OC

3.1.0

CC=CC(OC)OC

2024.03.5

CC=CC(OC)OC

20240905

[ "PM7" ]

1,1-Dimethoxy-2-butene H=-72.4 HR=NIST

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

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

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

[ 0, 0, 0, 1.4118000268936157, 0, 0, 2.0130999088287354, 0, 1.280400037765503, 1.6378999948501587, 1.169700026512146, 1.9829000234603882, 0.7310000061988831, 0.9679999947547913, 3.047499895095825, 3.4844000339508057, 0.12770000100135803, 1.0099999904632568, 4.083399772644043, -0.5789999961853027, 0.04859999939799309, 5.53849983215332, -0.47999998927116394, -0.24580000340938568, -0.39489999413490295, -0.8809999823570251, 0.5131000280380249, -0.38609999418258667, 0.9261999726295471, 0.43869999051094055, -0.24469999969005585, -0.03700000047683716, -1.0699000358581543, 1.7309000492095947, -0.9236000180244446, 1.8277000188827515, -0.21389999985694885, 0.5437999963760376, 2.6991000175476074, 1.180400013923645, 0.3425999879837036, 3.825700044631958, 0.5715000033378601, 1.9864000082015991, 3.427999973297119, 3.999300003051758, 0.8481000065803528, 1.6404000520706177, 3.525899887084961, -1.2719000577926636, -0.5852000117301941, 6.0690999031066895, 0.19930000603199005, 0.4350999891757965, 5.704800128936768, -0.10610000044107437, -1.2681000232696533, 6.027100086212158, -1.4625999927520752, -0.17499999701976776 ]

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

-302.9216

null

NIST

kJ/mol

null

-322.686816

kJ/mol

MOPAC_72/PM7_reference

1,1-Dimethoxy-butane

72

0

1

CCCC(OC)OC

3.1.0

CCCC(OC)OC

2024.03.5

CCCC(OC)OC

20240905

[ "PM7" ]

1,1-Dimethoxy-butane H=-101.7 HR=NIST

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

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

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

[ 0.023800000548362732, 0.16290000081062317, 0.18930000066757202, 1.4341000318527222, 0.1696999967098236, 0.13689999282360077, 2.0480000972747803, 1.4391000270843506, 0.11249999701976776, 2.2093000411987305, 1.8724000453948975, -1.22160005569458, 1.1272000074386597, 2.587399959564209, -1.7766000032424927, 3.4846999645233154, 1.1726000308990479, 0.5855000019073486, 3.5244998931884766, 0.9722999930381775, 2.1022000312805176, 4.958700180053711, 0.7268000245094299, 2.5713999271392822, -0.3538999855518341, 0.7717999815940857, 1.0154999494552612, -0.4027000069618225, 0.4851999878883362, -0.7651000022888184, -0.20749999582767487, -0.8964999914169312, 0.3637999892234802, 1.486799955368042, 2.177500009536743, 0.7146000266075134, 0.27959999442100525, 1.9223999977111816, -1.9664000272750854, 0.8359000086784363, 3.430999994277954, -1.1449999809265137, 1.5364999771118164, 2.9502999782562256, -2.729599952697754, 4.136600017547607, 2.010499954223633, 0.2745000123977661, 3.877000093460083, 0.2750000059604645, 0.06400000303983688, 3.101099967956543, 1.8524999618530273, 2.6212000846862793, 2.8808000087738037, 0.11349999904632568, 2.3808999061584473, 5.389800071716309, -0.1565999984741211, 2.0857999324798584, 5.607600212097168, 1.5793999433517456, 2.3417999744415283, 5.001699924468994, 0.5598000288009644, 3.6531999111175537 ]

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

-425.5128

null

NIST

kJ/mol

null

-429.19472

kJ/mol

MOPAC_73/PM7_reference

1,1-Dimethoxy-trimethylamine

73

0

1

COC(N(C)C)OC

3.1.0

COC(OC)N(C)C

2024.03.5

CN(C)C(OC)OC

20240905

[ "PM7" ]

1,1-Dimethoxy-trimethylamine H=-85 HR=NIST

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

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

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

[ 0, 0, 0, 1.4144999980926514, 0, 0, 2.0123000144958496, 0, 1.2806999683380127, 1.4012000560760498, -1.055400013923645, 2.0030999183654785, 1.7609000205993652, -1.0896999835968018, 3.3719000816345215, 3.4340999126434326, -0.2777999937534332, 1.0946999788284302, 4.096700191497803, 0.795799970626831, 0.3231000006198883, 3.6793999671936035, -1.603600025177002, 0.4918999969959259, -0.388700008392334, 0.8664000034332275, 0.5425999760627747, -0.3846000134944916, -0.9330000281333923, 0.42730000615119934, -0.2467000037431717, 0.06430000066757202, -1.0672999620437622, 1.8385000228881836, 0.9750000238418579, 1.789199948310852, 1.3828999996185303, -0.20280000567436218, 3.8896000385284424, 2.8478000164031982, -1.177299976348877, 3.4902000427246094, 1.2592999935150146, -1.9952000379562378, 3.734999895095825, 3.9446001052856445, 1.7617000341415405, 0.8307999968528748, 3.735300064086914, 0.8870999813079834, -0.7138000130653381, 5.181700229644775, 0.5996000170707703, 0.3010999858379364, 3.137200117111206, -2.373300075531006, 1.0699000358581543, 3.351799964904785, -1.6812000274658203, -0.5566999912261963, 4.75600004196167, -1.8281999826431274, 0.5519000291824341 ]

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

-355.64

null

NIST

kJ/mol

null

-368.388648

kJ/mol

MOPAC_74/PM7_reference

1,1-Dimethoxycyclopentane

74

0

1

COC1(OC)CCCC1

3.1.0

COC1(OC)CCCC1

2024.03.5

COC1(CCCC1)OC

20240905

[ "PM7" ]

1,1-Dimethoxycyclopentane H=-95.0 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 ]

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

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

[ 0, 0, 0, 1.5455000400543213, 0, 0, 1.9745999574661255, 0, 1.4736000299453735, 0.7250999808311462, -0.33009999990463257, 2.3150999546051025, -0.48829999566078186, 0.04659999907016754, 1.458899974822998, -0.5144000053405762, 1.1656999588012695, -0.5949000120162964, -0.5669000148773193, 1.1576000452041626, -2.0113000869750977, -0.5047000050544739, -1.0751999616622925, -0.7705000042915344, -0.41440001130104065, -2.3601999282836914, -0.19519999623298645, 1.9246000051498413, 0.8896999955177307, -0.5306000113487244, 1.9387999773025513, -0.8712000250816345, -0.5464000105857849, 2.374300003051758, 0.989799976348877, 1.756700038909912, 2.783600091934204, -0.7232000231742859, 1.6598999500274658, 0.7304999828338623, 0.21979999542236328, 3.2701001167297363, 0.704800009727478, -1.4013999700546265, 2.5773000717163086, -1.3530000448226929, -0.6128000020980835, 1.6210999488830566, -0.8438000082969666, 1.069700002670288, 1.69350004196167, -1.3890000581741333, 0.5144000053405762, -2.3454999923706055, 0.37880000472068787, 0.8273000121116638, -2.4484000205993652, -0.7688999772071838, 2.2074999809265137, -2.2548999786376953, 0.5465999841690063, -2.52810001373291, 0.299699991941452, -1.24399995803833, -2.509700059890747, 0.5044000148773193, -0.5230000019073486, -3.025599956512451, -1.062000036239624 ]

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

-397.48

null

NIST

kJ/mol

null

-416.651088

kJ/mol

MOPAC_75/PM7_reference

1,1-Dimethyl cyclopentane

75

0

1

CC1(C)CCCC1

3.1.0

CC1(C)CCCC1

2024.03.5

CC1(C)CCCC1

20240905

[ "PM7" ]

1,1-Dimethyl cyclopentane H=-33.05 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, 1.5473999977111816, 0, 0, 1.9788999557495117, 0, 1.476199984550476, 0.7620000243186951, 0.4648999869823456, 2.3013999462127686, -0.37929999828338623, 0.7379999756813049, 1.3071000576019287, -0.5564000010490417, 0.7265999913215637, -1.2282999753952026, -0.5336999893188477, -1.4391000270843506, 0.026499999687075615, 1.9325000047683716, 0.8967000246047974, -0.5139999985694885, 1.9538999795913696, -0.8633999824523926, -0.5461000204086304, 2.8457999229431152, 0.6597999930381775, 1.6353000402450562, 2.29830002784729, -1.0073000192642212, 1.7898999452590942, 0.9986000061035156, 1.3650000095367432, 2.8896000385284424, 0.4683000147342682, -0.30889999866485596, 3.0295000076293945, -1.3507000207901, 0.39980000257492065, 1.6952999830245972, -0.4788999855518341, 1.8199000358581543, 1.1207000017166138, -0.19990000128746033, 1.760699987411499, -1.2818000316619873, -1.6511000394821167, 0.7560999989509583, -1.2085000276565552, -0.2556000053882599, 0.22579999268054962, -2.1547000408172607, -1.6268999576568604, -1.4593000411987305, 0.07509999722242355, -0.15160000324249268, -1.9817999601364136, 0.8985000252723694, -0.23250000178813934, -1.993299961090088, -0.8679999709129333 ]

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

-138.2812

null

NIST

kJ/mol

null

-137.051104

kJ/mol

MOPAC_76/PM7_reference

1,1-Dimethylhydrazine

76

0

1

CN(N)C

3.1.0

CN(C)N

2024.03.5

CN(C)N

20240905

[ "PM7" ]

1,1-Dimethylhydrazine H=20.0 HR=C&P1970

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

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

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

[ 0.050599999725818634, -0.00800000037997961, 0.043299999088048935, 1.4977999925613403, -0.04540000110864639, 0.0723000019788742, 1.9846999645233154, 1.3615000247955322, 0.06019999831914902, -0.27320000529289246, -0.9742000102996826, 0.07649999856948853, -0.2522999942302704, 0.4287000000476837, 0.9135000109672546, 1.9566999673843384, -0.7423999905586243, -1.160599946975708, 3.0571000576019287, -0.7228000164031982, -1.1841000318527222, 1.6432000398635864, -1.7971999645233154, -1.1158000230789185, 1.5709999799728394, -0.30799999833106995, -2.0950000286102295, 3.0848000049591064, 1.3502000570297241, 0.019899999722838402, 1.6013000011444092, 1.965399980545044, -0.7759000062942505, 1.6913000345230103, 1.8521000146865845, 1.0019999742507935 ]

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

83.68

null

C&P1970

kJ/mol

null

53.655616

kJ/mol

MOPAC_77/PM7_reference

1,1-Dimethylpropyl acetate

77

0

1

CCC(OC(=O)C)(C)C

3.1.0

CCC(C)(C)OC(C)=O

2024.03.5

CCC(C)(C)OC(=O)C

20240905

[ "PM7" ]

1,1-Dimethylpropyl acetate H=-128.8 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 ]

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

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

[ -0.020400000736117363, -0.0421999990940094, 0.11259999871253967, 1.5020999908447266, 0.008299999870359898, 0.07540000230073929, 2.0555999279022217, 1.4510999917984009, 0.10989999771118164, 1.6727999448776245, 2.2613000869750977, -1.1229000091552734, 1.735200047492981, 2.177500009536743, 1.4107999801635742, 3.473599910736084, 1.1675000190734863, 0.06549999862909317, 4.395199775695801, 2.149199962615967, 0.07720000296831131, 4.138000011444092, 3.3250999450683594, 0.12300000339746475, 5.7596001625061035, 1.5397000312805176, 0.025299999862909317, -0.4666999876499176, 0.47380000352859497, -0.745199978351593, -0.42170000076293945, 0.41620001196861267, 1.0235999822616577, -0.3734999895095825, -1.0806000232696533, 0.08780000358819962, 1.8812999725341797, -0.5001999735832214, -0.8331999778747559, 1.9265999794006348, -0.5598000288009644, 0.926800012588501, 2.1338999271392822, 3.2604000568389893, -1.1025999784469604, 2.004300117492676, 1.7695000171661377, -2.044100046157837, 0.5892999768257141, 2.405600070953369, -1.1863000392913818, 2.19320011138916, 3.178100109100342, 1.4323999881744385, 2.1143999099731445, 1.6282999515533447, 2.279599905014038, 0.6561999917030334, 2.312299966812134, 1.538699984550476, 5.731800079345703, 0.44110000133514404, -0.03220000118017197, 6.336699962615967, 1.8170000314712524, 0.9210000038146973, 6.311999797821045, 1.9112999439239502, -0.8515999913215637 ]

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

-538.8992

null

NIST

kJ/mol

null

-524.707072

kJ/mol

MOPAC_78/PM7_reference

1,1-Dimethylsilacyclobutane

78

0

1

C[Si]1(C)CCC1

3.1.0

C[Si]1(C)CCC1

2024.03.5

C[Si]1(C)CCC1

20240905

[ "PM7" ]

1,1-Dimethylsilacyclobutane H=-33.7 HR=CATCH

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

[ 6, 14, 6, 6, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.8854999542236328, 0, 0, 1.5468000173568726, 0, 1.854599952697754, 0.01889999955892563, -0.00019999999494757503, 1.5565999746322632, -0.4830999970436096, 0.8876000046730042, -0.4390000104904175, -0.483599990606308, -0.886900007724762, -0.4397999942302704, 2.685499906539917, 1.5364999771118164, -0.6635000109672546, 2.6844000816345215, -1.5367000102996826, -0.6643999814987183, 1.8920999765396118, -0.8867999911308289, 2.409899950027466, 1.8913999795913696, 0.887499988079071, 2.4091999530792236, -0.49549999833106995, -0.8788999915122986, 1.9851000308990479, -0.49559998512268066, 0.8783000111579895, 1.9854999780654907, 2.1991000175476074, 2.4486000537872314, -0.27160000801086426, 2.6285998821258545, 1.5806000232696533, -1.766700029373169, 3.7548000812530518, 1.5881999731063843, -0.3873000144958496, 2.2018001079559326, -2.448499917984009, -0.2671999931335449, 3.7553999423980713, -1.5859999656677246, -0.3946000039577484, 2.620800018310547, -1.5836000442504883, -1.767199993133545 ]

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

-141.0008

null

CATCH

kJ/mol

null

-131.599352

kJ/mol

MOPAC_79/PM7_reference

1,1-Diphenyl-1,1-bicyclooctyl

79

0

1

C1CCCCCC(C1)(c1ccccc1)C1(CCCCCCC1)c1ccccc1

3.1.0

c1ccc(C2(C3(c4ccccc4)CCCCCCC3)CCCCCCC2)cc1

2024.03.5

C1CCCC(CCC1)(C2=CC=CC=C2)C3(CCCCCCC3)C4=CC=CC=C4

20240905

[ "INT", "PM7" ]

1,1-Diphenyl-1,1-bicyclooctyl H=16.6 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 ]

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.3911999464035034, 0, 0, 2.0929999351501465, 0, 1.2034000158309937, -0.6771000027656555, 0.00559999980032444, 1.2165000438690186, 0.03009999915957451, 0.006599999964237213, 2.4158999919891357, 1.4318000078201294, 0.0010000000474974513, 2.4363999366760254, 2.2139999866485596, -0.023600000888109207, 3.7676000595092773, 2.9367001056671143, -1.75600004196167, 5.5391998291015625, 4.282199859619141, -1.9012999534606934, 5.897900104522705, 4.65910005569458, -2.0943000316619873, 7.224899768829346, 1.9783999919891357, -1.8360999822616577, 6.559000015258789, 2.5104000568389893, -1.5634000301361084, 4.095900058746338, 2.350800037384033, -2.0276999473571777, 7.88640022277832, 3.6951000690460205, -2.1542000770568848, 8.226799964904785, 1.301200032234192, 0.6582000255584717, 4.828400135040283, 1.9320000410079956, 1.2355999946594238, 6.103400230407715, 2.4237000942230225, 2.684499979019165, 5.937600135803223, 3.919800043106079, 2.8387999534606934, 6.24459981918335, 4.813600063323975, 2.401099920272827, 5.075099945068359, 4.535399913787842, 0.953499972820282, 4.640999794006348, 3.4691998958587646, 0.8628000020980835, 3.540299892425537, 1.2010999917984009, -2.37280011177063, 3.847899913787842, 1.2390999794006348, -3.844399929046631, 4.285399913787842, 3.5992000102996826, -2.0708999633789062, 3.1110000610351562, 4.0833001136779785, -3.515000104904175, 3.325500011444092, 3.6259000301361084, -4.496600151062012, 2.236799955368042, 2.125, -4.4664998054504395, 1.9283000230789185, 1.2228000164031982, -4.838200092315674, 3.111599922180176, -0.5509999990463257, -0.0032999999821186066, -0.9358999729156494, 1.9356000423431396, -0.0024999999441206455, -0.9420999884605408, 3.1833999156951904, -0.004100000020116568, 1.158400058746338, -1.7651000022888184, 0.007400000002235174, 1.232200026512146, -0.5432999730110168, -0.002400000113993883, 3.3417999744415283, 5.062699794769287, -1.8566999435424805, 5.138999938964844, 5.712500095367432, -2.1995999813079834, 7.475800037384033, 0.9189000129699707, -1.7490999698638916, 6.322800159454346, 1.586899995803833, -2.080699920654297, 8.659099578857422, 3.9876999855041504, -2.301800012588501, 9.262399673461914, 0.7603999972343445, 1.492400050163269, 4.329800128936768, 0.5194000005722046, -0.06480000168085098, 5.136000156402588, 1.1792999505996704, 1.2009999752044678, 6.91510009765625, 2.751300096511841, 0.5837000012397766, 6.46120023727417, 1.8442000150680542, 3.346299886703491, 6.608099937438965, 2.2177999019622803, 3.0524001121520996, 4.91540002822876, 4.179299831390381, 2.262200117111206, 7.152400016784668, 4.138199806213379, 3.8951001167297363, 6.492000102996826, 5.874000072479248, 2.4965999126434326, 5.377500057220459, 4.6859002113342285, 3.092400074005127, 4.222499847412109, 4.240799903869629, 0.36890000104904175, 5.531099796295166, 5.474100112915039, 0.49070000648498535, 4.28410005569458, 3.9911000728607178, 0.5476999878883362, 2.6140999794006348, 3.090399980545044, 1.8833999633789062, 3.3159000873565674, 0.9483000040054321, -2.3297998905181885, 2.768899917602539, 0.35679998993873596, -1.87090003490448, 4.355899810791016, 0.36970001459121704, -4.055799961090088, 4.93779993057251, 2.1217000484466553, -4.039700031280518, 4.924900054931641, 4.475900173187256, -1.3975000381469727, 3.1610000133514404, 3.2137999534606934, -1.9763000011444092, 2.077500104904175, 5.190299987792969, -3.5264999866485596, 3.361599922180176, 3.762500047683716, -3.891400098800659, 4.316400051116943, 3.9170000553131104, -5.521699905395508, 2.5383999347686768, 4.1828999519348145, -4.286499977111816, 1.30239999294281, 1.9205000400543213, -5.166900157928467, 1.0936000347137451, 1.8444000482559204, -3.466900110244751, 1.5405000448226929, 1.5051000118255615, -5.840099811553955, 3.487600088119507, 0.18299999833106995, -4.934899806976318, 2.740600109100342 ]

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

69.4544

null

NIST

kJ/mol

null

44.291824

kJ/mol

MOPAC_80/PM7_reference

1,1-Ethanediol, 2-phenyl-, diacetate

80

0

1

CC(=O)OC(Cc1ccccc1)OC(=O)C

3.1.0

CC(=O)OC(Cc1ccccc1)OC(C)=O

2024.03.5

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

20240905

[ "PM7" ]

1,1-Ethanediol, 2-phenyl-, diacetate 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 ]

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

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

[ 0.002199999988079071, 0.10000000149011612, -0.02239999920129776, 1.2661000490188599, -0.11490000039339066, -0.57669997215271, 2.1847000122070312, 0.9301999807357788, -0.641700029373169, 1.844599962234497, 2.1916000843048096, -0.15479999780654907, 0.5855000019073486, 2.4047000408172607, 0.4034999907016754, -0.33500000834465027, 1.361299991607666, 0.47200000286102295, -0.9835000038146973, -1.0218000411987305, 0.04659999907016754, -0.6862999796867371, -1.907099962234497, 1.2604000568389893, -1.294600009918213, -1.2295000553131104, 2.359999895095825, -1.3920999765396118, -3.1089999675750732, 1.0562000274658203, -0.7975000143051147, -4.2845001220703125, 1.4616999626159668, -1.8367999792099, -5.335599899291992, 1.6049000024795532, 0.39169999957084656, -4.370699882507324, 1.5901999473571777, -1.534500002861023, -1.9000999927520752, 3.5125999450683594, -1.277400016784668, -3.065999984741211, 3.6656999588012695, -2.141400098800659, -0.9718000292778015, 4.508800029754639, 1.5356999635696411, -1.0990999937057495, -0.9562000036239624, 3.1693999767303467, 0.7599999904632568, -1.0729999542236328, 2.560699939727783, 3.00819993019104, -0.20890000462532043, 0.3199999928474426, 3.38700008392334, 0.7882999777793884, -1.3141000270843506, 1.527400016784668, 0.916700005531311, -2.029099941253662, -0.6481999754905701, 0.10480000078678131, -0.9559999704360962, -1.6446000337600708, -0.8741999864578247, 0.38589999079704285, -2.0708999633789062, 1.4982999563217163, -2.103600025177002, -5.436600208282471, 2.6747000217437744, -2.7625999450683594, -5.095600128173828, 1.0608999729156494, -1.4697999954223633, -6.313000202178955, 1.2587000131607056, -3.075000047683716, -1.3945000171661377, 4.912099838256836, -1.4556000232696533, -0.8205000162124634, 5.35890007019043, -2.3701000213623047, 0.017899999395012856, 4.083700180053711 ]

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

-699.9832

null

NIST

kJ/mol

null

-708.326096

kJ/mol

MOPAC_81/PM7_reference

1,10-Decanediol

81

0

1

OCCCCCCCCCCO

3.1.0

OCCCCCCCCCCO

2024.03.5

C(CCCCCO)CCCCO

20240905

[ "PM7" ]

1,10-Decanediol H=-125.0 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 ]

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

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

[ 0, 0, 0, 1.4213999509811401, 0, 0, 1.8076000213623047, 0, 1.4815000295639038, 3.3296000957489014, -0.002400000113993883, 1.639299988746643, 3.716099977493286, -0.002400000113993883, 3.1240999698638916, 5.241199970245361, -0.006899999920278788, 3.2869999408721924, 5.627500057220459, -0.006599999964237213, 4.771399974822998, 7.152599811553955, -0.013199999928474426, 4.934100151062012, 7.5395002365112305, -0.012600000016391277, 6.418799877166748, 9.061800003051758, -0.021299999207258224, 6.575900077819824, 9.449000358581543, -0.01979999989271164, 8.056699752807617, 10.871100425720215, -0.03229999914765358, 8.052499771118164, -0.3402999937534332, 0, -0.913100004196167, 1.7803000211715698, 0.9039999842643738, -0.5220999717712402, 1.7802000045776367, -0.9035999774932861, -0.5228000283241272, 1.3575999736785889, 0.8799999952316284, 1.9808000326156616, 1.355299949645996, -0.8787999749183655, 1.9811999797821045, 3.7674999237060547, 0.8801000118255615, 1.135599970817566, 3.7644999027252197, -0.8870999813079834, 1.1368999481201172, 3.2827000617980957, 0.8816999793052673, 3.6280999183654785, 3.2776999473571777, -0.883400022983551, 3.6294000148773193, 5.679100036621094, 0.8736000061035156, 2.780900001525879, 5.673600196838379, -0.8914999961853027, 2.7832999229431152, 5.195300102233887, 0.8783000111579895, 5.274600028991699, 5.188000202178955, -0.8867999911308289, 5.276700019836426, 7.591800212860107, 0.8664000034332275, 4.42710018157959, 7.583700180053711, -0.8988000154495239, 4.430500030517578, 7.107699871063232, 0.8744000196456909, 6.919600009918213, 7.097599983215332, -0.8927000164985657, 6.922999858856201, 9.51669979095459, 0.8536999821662903, 6.072400093078613, 9.505999565124512, -0.9052000045776367, 6.077899932861328, 9.100600242614746, 0.8895000219345093, 8.576399803161621, 9.084699630737305, -0.9186999797821045, 8.583100318908691, 11.214500427246094, -0.031300000846385956, 8.964300155639648 ]

[ 1, 13, 1, 1, 2, 1, 2, 15, 1, 2, 14, 1, 2, 3, 1, 3, 4, 1, 3, 16, 1, 3, 17, 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, 1, 9, 28, 1, 9, 29, 1, 10, 30, 1, 10, 31, 1, 10, 11, 1, 11, 12, 1, 11, 32, 1, 11, 33, 1, 12, 34, 1 ]

-523

null

NIST

kJ/mol

null

-562.446752

kJ/mol

MOPAC_82/PM7_reference

1,2 Diiodotetrafluoroethane

82

0

1

FC(C(I)(F)F)(I)F

3.1.0

FC(F)(I)C(F)(F)I

2024.03.5

C(C(F)(F)I)(F)(F)I

20240905

[ "PM7" ]

1,2 Diiodotetrafluoroethane H=-159.3 HR=NIST

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

[ 6, 6, 9, 9, 9, 9, 53, 53 ]

[ "C", "C", "F", "F", "F", "F", "I", "I" ]

[ -0.0008999999845400453, -0.021199999377131462, -0.03689999878406525, 1.5633000135421753, 0.014499999582767487, 0.024299999698996544, -0.4814000129699707, 1.219599962234497, 0.014299999922513962, 2.0432000160217285, 0.5960000157356262, -1.0735000371932983, 2.0429000854492188, -1.2271000146865845, -0.02459999918937683, -0.4805000126361847, -0.6057000160217285, 1.0592000484466553, -0.8695999979972839, -1.0224000215530396, -1.7848999500274658, 2.4323999881744385, 1.0185999870300293, 1.7697999477386475 ]

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

-666.5112

null

NIST

kJ/mol

null

-680.849768

kJ/mol

MOPAC_83/PM7_reference

1,2,2,2-Tetrachloroethane

83

0

1

ClCC(Cl)(Cl)Cl

3.1.0

ClCC(Cl)(Cl)Cl

2024.03.5

C(C(Cl)(Cl)Cl)Cl

20240905

[ "PM7" ]

1,2,2,2-Tetrachloroethane H=-32.42 HR=NIST

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

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

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

[ 0, 0, 0, 1.503000020980835, 0, 0, -0.6079000234603882, 0, -1.6578999757766724, 2.1482999324798584, -1.4593000411987305, -0.7405999898910522, 2.066499948501587, 0.05869999900460243, 1.6784000396728516, 2.1575000286102295, 1.3997999429702759, -0.8398000001907349, -0.42899999022483826, 0.8948000073432922, 0.5016999840736389, -0.4284999966621399, -0.8952999711036682, 0.5012999773025513 ]

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

-135.64528

null

NIST

kJ/mol

null

-154.176216

kJ/mol

MOPAC_84/PM7_reference

1,2,2-Trichloroethane

84

0

1

ClCC(Cl)Cl

3.1.0

ClCC(Cl)Cl

2024.03.5

C(C(Cl)Cl)Cl

20240905

[ "PM7" ]

1,2,2-Trichloroethane H=-35.42 HR=NIST

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

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

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

[ 0, 0, 0, 1.5038000345230103, 0, 0, -0.5507000088691711, 0, -1.6855000257492065, 2.0625998973846436, -0.39660000801086426, 1.6363999843597412, 2.1092000007629395, 1.6068999767303467, -0.4171999990940094, -0.4494999945163727, 0.8873999714851379, 0.48980000615119934, -0.4336000084877014, -0.9017999768257141, 0.47749999165534973, 1.9809000492095947, -0.7265999913215637, -0.6934999823570251 ]

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

-148.19728

null

NIST

kJ/mol

null

-141.038456

kJ/mol

MOPAC_85/PM7_reference

1,2,3,4,5,6,7,8-Octahydro-anthracene

85

0

1

C1CCc2c(C1)cc1c(c2)CCCC1

3.1.0

c1c2c(cc3c1CCCC3)CCCC2

2024.03.5

C1CCC2=CC3=C(CCCC3)C=C2C1

20240905

[ "PM7" ]

1,2,3,4,5,6,7,8-Octahydro-anthracene H=-8.9 HR=NIST

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

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

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

[ 0, 0, 0, 1.531499981880188, 0, 0, -0.3797999918460846, 0, -1.0391000509262085, -0.3864000141620636, -0.9217000007629395, 0.4699999988079071, 0.37470000982284546, 7.426499843597412, 0.5443999767303467, -0.5458999872207642, 6.202499866485596, 0.6226999759674072, 0.1615999937057495, 4.927599906921387, 0.27549999952316284, 1.3787000179290771, 4.916600227355957, -0.413100004196167, 2.0873000621795654, 6.1809000968933105, -0.7944999933242798, 1.1585999727249146, 7.401199817657471, -0.7706000208854675, 1.9729000329971313, 3.696199893951416, -0.7368999719619751, 1.3747999668121338, 2.4863998889923096, -0.3824000060558319, 0.15940000116825104, 2.4971001148223877, 0.3091999888420105, -0.4357999861240387, 3.7174999713897705, 0.6309999823570251, -0.21819999814033508, 8.354900360107422, 0.6251000165939331, 1.9204000234603882, -0.9358000159263611, -0.43880000710487366, 1.910599946975708, 0.0348999984562397, 1.0390000343322754, 1.0723999738693237, 7.4309000968933105, 1.4031000137329102, -0.989300012588501, 6.134300231933594, 1.6367000341415405, -1.4036999940872192, 6.334499835968018, -0.07199999690055847, 2.5443999767303467, 6.080900192260742, -1.7998000383377075, 2.934299945831299, 6.341300010681152, -0.09279999881982803, 0.45980000495910645, 7.361100196838379, -1.6276999711990356, 1.7438000440597534, 8.32979965209961, -0.892799973487854, 2.919100046157837, 3.6877999305725098, -1.274399995803833, 2.0478999614715576, 1.2101999521255493, -0.7879999876022339, -0.5174000263214111, 1.2342000007629395, 0.7488999962806702, -1.3818999528884888, 3.7260000705718994, 1.1684000492095947, 3.146399974822998, 1.294800043106079, -0.6625999808311462, 1.8803000450134277, 1.0480999946594238, -1.8747999668121338, -0.3555999994277954, 1.104200005531311, 1.840999960899353, -1.6152000427246094, 1.3166999816894531, 0.6158999800682068 ]

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

-37.2376

null

NIST

kJ/mol

null

-54.174432

kJ/mol

MOPAC_86/PM7_reference

1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene

86

0

1

CC1C(=C(C(=C1C)C)C)C

3.1.0

CC1=C(C)C(C)C(C)=C1C

2024.03.5

CC1C(=C(C)C(=C1C)C)C

20240905

[ "PM7" ]

1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene H=-5.9 HR=NIST

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

[ 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 ]

[ "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" ]

[ 0.0012000000569969416, -0.0052999998442828655, 0.016899999231100082, 1.3562999963760376, -0.010099999606609344, -0.005499999970197678, 1.871999979019165, 1.4225000143051147, -0.004800000227987766, 0.5814999938011169, 2.2311999797821045, -0.00039999998989515007, -0.48089998960494995, 1.3898999691009521, 0.020400000736117363, -1.9187999963760376, 1.7267999649047852, 0.04780000075697899, -0.9212999939918518, -1.1592999696731567, 0.03880000114440918, 2.2852001190185547, -1.1548999547958374, -0.02160000056028366, 2.740000009536743, 1.7238999605178833, -1.2217999696731567, 0.6051999926567078, 3.7051000595092773, -0.00989999994635582, 2.4398000240325928, 1.617900013923645, 0.9348999857902527, -2.4130001068115234, 1.280500054359436, 0.9244999885559082, -2.433500051498413, 1.3444000482559204, -0.8468000292778015, -2.0973000526428223, 2.809999942779541, 0.08820000290870667, -1.580299973487854, -1.1583000421524048, -0.8428999781608582, -1.5684000253677368, -1.132599949836731, 0.9289000034332275, -0.39250001311302185, -2.121799945831299, 0.04839999973773956, 2.8046000003814697, -1.2282999753952026, -0.9904999732971191, 3.058199882507324, -1.0622999668121338, 0.7554000020027161, 1.7728999853134155, -2.113300085067749, 0.14309999346733093, 2.1907999515533447, 1.5319000482559204, -2.1524999141693115, 3.0578999519348145, 2.7725000381469727, -1.2335000038146973, 3.639699935913086, 1.0986000299453735, -1.2318999767303467, 1.2865999937057495, 4.106200218200684, 0.7549999952316284, 0.9478999972343445, 4.088600158691406, -0.984499990940094, -0.38580000400543213, 4.142000198364258, 0.17800000309944153 ]

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

-24.6856

null

NIST

kJ/mol

null

-48.17876

kJ/mol

MOPAC_87/PM7_reference

1,2,3,4-Tetrachlorobenzene

87

0

1

Clc1c(Cl)ccc(c1Cl)Cl

3.1.0

Clc1ccc(Cl)c(Cl)c1Cl

2024.03.5

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

20240905

[ "PM7" ]

1,2,3,4-Tetrachlorobenzene H=-6.07 HR=NIST

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

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

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

[ 0, 0, 0, 1.3920999765396118, 0, 0, 2.074399948120117, 0, 1.2146999835968018, 1.350100040435791, -0.0008999999845400453, 2.4035000801086426, -0.04089999943971634, -0.0012000000569969416, 2.4024999141693115, -0.7228999733924866, -0.0007999999797903001, 1.1884000301361084, -0.8055999875068665, 0.0008999999845400453, -1.4951000213623047, -2.4158999919891357, -0.0006000000284984708, 1.1617000102996826, 2.2081000804901123, -0.0017000000225380063, 3.8691999912261963, -0.8989999890327454, -0.003100000089034438, 3.8620998859405518, 1.9495999813079834, 0.0003000000142492354, -0.9405999779701233, 3.1677000522613525, 0.000699999975040555, 1.2273000478744507 ]

[ 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, 9, 1, 5, 6, 2, 5, 10, 1, 6, 8, 1 ]

-25.39688

null

NIST

kJ/mol

null

-28.978384

kJ/mol

MOPAC_88/PM7_reference

1,2,3,4-Tetrahydro-N-methylcarbazole

88

0

1

Cn1c2ccccc2c2c1CCCC2

3.1.0

Cn1c2c(c3ccccc31)CCCC2

2024.03.5

CN1C2=C(CCCC2)C3=C1C=CC=C3

20240905

[ "PM7" ]

1,2,3,4-Tetrahydro-N-methylcarbazole H=22.3 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 ]

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

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

[ 0, 0, 0, 1.382599949836731, 0, 0, 2.11680006980896, 0, 1.2055000066757202, 1.4874999523162842, -0.0006000000284984708, 2.435699939727783, 0.08590000122785568, -0.0008999999845400453, 2.4430999755859375, -0.6743999719619751, 0.0017000000225380063, 1.2244999408721924, -0.8152999877929688, -0.014499999582767487, 3.506500005722046, -2.113100051879883, 0.008100000210106373, 2.9899001121520996, -2.055000066757202, 0.005100000184029341, 1.6014000177383423, -3.2539000511169434, 0.016499999910593033, 0.7386000156402588, -4.4959001541137695, -0.3808000087738037, 1.5608999729156494, -4.543099880218506, 0.383899986743927, 2.8931000232696533, -3.354300022125244, 0.002199999988079071, 3.7990000247955322, -0.5665000081062317, -0.0007999999797903001, -0.9275000095367432, 1.9257999658584595, 0, -0.9416999816894531, 3.2039999961853027, 0.0010000000474974513, 1.1548000574111938, 2.049799919128418, 0.0008999999845400453, 3.361599922180176, -3.128700017929077, -0.6740999817848206, -0.11980000138282776, -4.47629976272583, -1.469599962234497, 1.7555999755859375, -4.521299839019775, 1.4728000164031982, 2.6956000328063965, -3.51990008354187, -1.0048999786376953, 4.237500190734863, -0.44589999318122864, 0.03319999948143959, 4.906300067901611, -0.1467999964952469, 1.0578999519348145, 5.200699806213379, -1.2860000133514404, -0.28290000557899475, 5.549300193786621, 0.40540000796318054, -0.6459000110626221, 5.105299949645996, -3.3935000896453857, 1.0266000032424927, 0.29840001463890076, -5.412600040435791, -0.18479999899864197, 0.9778000116348267, -5.493100166320801, 0.17970000207424164, 3.4172000885009766, -3.290800094604492, 0.70660001039505, 4.651899814605713 ]

[ 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, 7, 1, 6, 9, 1, 7, 8, 1, 7, 22, 1, 8, 9, 2, 8, 13, 1, 9, 10, 1, 10, 18, 1, 10, 26, 1, 10, 11, 1, 11, 27, 1, 11, 19, 1, 11, 12, 1, 12, 20, 1, 12, 28, 1, 12, 13, 1, 13, 21, 1, 13, 29, 1, 22, 25, 1, 22, 23, 1, 22, 24, 1 ]

93.3032

null

NIST

kJ/mol

null

107.804944

kJ/mol

MOPAC_89/PM7_reference

1,2,3,4-Tetrahydrophenanthrene

89

0

1

C1CCc2c(C1)c1ccccc1cc2

3.1.0

c1ccc2c3c(ccc2c1)CCCC3

2024.03.5

C1CCC2=C3C=CC=CC3=CC=C2C1

20240905

[ "PM7" ]

1,2,3,4-Tetrahydrophenanthrene H=22.07 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, 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", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.0031999999191612005, -0.009800000116229057, -0.02969999983906746, 1.4687000513076782, 0.15230000019073486, -0.42910000681877136, 2.08240008354187, 1.3306000232696533, 0.3294999897480011, 1.37909996509552, 2.625999927520752, -0.08959999680519104, -0.11460000276565552, 2.4983999729156494, -0.07689999788999557, -0.7620000243186951, 1.2838000059127808, -0.05530000105500221, -2.192699909210205, 1.2410999536514282, -0.03689999878406525, -2.921600103378296, 2.4495999813079834, -0.08659999817609787, -2.225600004196167, 3.6891000270843506, -0.1266999989748001, -0.8587999939918518, 3.7095000743865967, -0.11389999836683273, -4.343200206756592, 2.420099973678589, -0.08969999849796295, -5.014200210571289, 1.2267999649047852, -0.028999999165534973, -4.290800094604492, 0.011900000274181366, 0.041200000792741776, -2.919300079345703, 0.01940000057220459, 0.03660000115633011, -0.0674000009894371, -0.44209998846054077, 0.9925000071525574, -0.4779999852180481, -0.7501999735832214, -0.7077000141143799, 1.548799991607666, 0.3192000091075897, -1.520300030708313, 2.0246999263763428, -0.77920001745224, -0.22040000557899475, 3.166300058364868, 1.4017000198364258, 0.1316000074148178, 1.9783999919891357, 1.1764999628067017, 1.420300006866455, 1.704800009727478, 2.917099952697754, -1.111899971961975, 1.7007999420166016, 3.454200029373169, 0.5748999714851379, -2.800800085067749, 4.612400054931641, -0.1632000058889389, -0.3188000023365021, 4.654799938201904, -0.1347000002861023, -4.884900093078613, 3.3629000186920166, -0.1404999941587448, -6.101200103759766, 1.195199966430664, -0.031599998474121094, -4.8414998054504395, -0.9247999787330627, 0.09960000216960907, -2.372999906539917, -0.9203000068664551, 0.09570000320672989 ]

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

92.34088

null

NIST

kJ/mol

null

95.190184

kJ/mol

MOPAC_90/PM7_reference

1,2,3,4-Tetrahydroquinoline

90

0

1

C1CCc2c(N1)cccc2

3.1.0

c1ccc2c(c1)CCCN2

2024.03.5

C1CC2=C(C=CC=C2)NC1

20240905

[ "PM7" ]

1,2,3,4-Tetrahydroquinoline H=19.6 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, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3884999752044678, 0, 0, 2.0947000980377197, 0, 1.2023999691009521, 1.4032000303268433, -0.015200000256299973, 2.4110000133514404, 0.010900000110268593, -0.021900000050663948, 2.4367001056671143, -0.7009999752044678, 0.010900000110268593, 1.2208000421524048, -2.1006999015808105, 0.12080000340938568, 1.169600009918213, -2.832200050354004, 0.14339999854564667, 2.447200059890747, -2.1236000061035156, -0.6574000120162964, 3.5508999824523926, -0.7152000069618225, -0.0820000022649765, 3.743499994277954, -0.5468000173568726, 0.01140000019222498, -0.9381999969482422, 1.9282000064849854, 0.0015999999595806003, -0.9459999799728394, 3.1805999279022217, 0.006800000090152025, 1.1965999603271484, 1.9586000442504883, -0.029100000858306885, 3.347899913787842, -2.549499988555908, -0.41519999504089355, 0.43779999017715454, -3.865299940109253, -0.23000000417232513, 2.288599967956543, -2.9182000160217285, 1.2135000228881836, 2.756200075149536, -2.0627999305725098, -1.7265000343322754, 3.2753000259399414, -2.697499990463257, -0.61080002784729, 4.492199897766113, -0.15320000052452087, -0.6941999793052673, 4.477200031280518, -0.7746999859809875, 0.9365000128746033, 4.183199882507324 ]

[ 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, 15, 1, 7, 8, 1, 8, 16, 1, 8, 17, 1, 8, 9, 1, 9, 18, 1, 9, 10, 1, 9, 19, 1, 10, 21, 1, 10, 20, 1 ]

82.0064

null

NIST

kJ/mol

null

70.295384

kJ/mol

MOPAC_91/PM7_reference

1,2,3,4-Tetramethyl benzene

91

0

1

Cc1c(C)ccc(c1C)C

3.1.0

Cc1ccc(C)c(C)c1C

2024.03.5

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

20240905

[ "PM7" ]

1,2,3,4-Tetramethyl benzene H=-8.61 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, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3853000402450562, 0, 0, 2.0957000255584717, 0, 1.2064000368118286, 1.3964999914169312, 0.0008999999845400453, 2.416300058364868, -0.013000000268220901, 0.002400000113993883, 2.415800094604492, -0.7113999724388123, 0.001500000013038516, 1.2057000398635864, -0.5415999889373779, -0.000699999975040555, -0.9435999989509583, 3.947200059890747, 0.8863000273704529, 0.5712000131607056, 3.9458000659942627, -0.8870999813079834, 0.5679000020027161, 4.0894999504089355, -0.002899999963119626, 2.087899923324585, 1.9270000457763672, -0.00039999998989515007, -0.9434999823570251, 3.5869998931884766, -0.001500000013038516, 1.1125999689102173, 2.1089000701904297, 0.0012000000569969416, 3.7304000854492188, -0.7263000011444092, 0.00559999980032444, 3.729300022125244, -2.202500104904175, 0.0017000000225380063, 1.1103999614715576, 1.833899974822998, -0.878000020980835, 4.331500053405762, 1.857800006866455, 0.8977000117301941, 4.316400051116943, 3.202500104904175, -0.014600000344216824, 3.632999897003174, -0.45719999074935913, 0.890500009059906, 4.324699878692627, -0.4702000021934509, -0.8853999972343445, 4.321700096130371, -1.8199000358581543, 0.013700000010430813, 3.6310999393463135, -2.562000036239624, 0.8920999765396118, 0.5738999843597412, -2.5615999698638916, -0.8819000124931335, 0.5623000264167786, -2.705699920654297, -0.00570000009611249, 2.0857999324798584 ]

[ 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, 8, 12, 1, 9, 12, 1, 10, 12, 1, 13, 18, 1, 13, 17, 1, 13, 16, 1, 14, 21, 1, 14, 20, 1, 14, 19, 1, 15, 23, 1, 15, 22, 1, 15, 24, 1 ]

-36.02424

null

NIST

kJ/mol

null

-44.157936

kJ/mol

MOPAC_92/PM7_reference

1,2,3,4-Tetramethylfulvene

92

0

1

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

3.1.0

C=C1C(C)=C(C)C(C)=C1C

2024.03.5

CC1=C(C)C(=C)C(=C1C)C

20240905

[ "PM7" ]

1,2,3,4-Tetramethylfulvene H=19.9 HR=NIST

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

[ 6, 6, 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", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3588999509811401, 0, 0, 1.8392000198364258, 0, 1.4047000408172607, 0.7646999955177307, -0.00039999998989515007, 2.236999988555908, -0.47130000591278076, 0.0008999999845400453, 1.4103000164031982, -0.9315999746322632, 0.00009999999747378752, -1.1424000263214111, 2.2822999954223633, -0.0007999999797903001, -1.1500999927520752, 3.2737998962402344, 0.0005000000237487257, 1.7477999925613403, 0.7285000085830688, -0.00039999998989515007, 3.710700035095215, -1.7317999601364136, 0.001500000013038516, 1.8413000106811523, -1.5859999656677246, -0.8855000138282776, -1.1240999698638916, -0.4104999899864197, -0.002199999988079071, -2.1101999282836914, -1.5825999975204468, 0.8883000016212463, -1.1263999938964844, 2.934499979019165, 0.8865000009536743, -1.1375000476837158, 1.7548999786376953, -0.0032999999821186066, -2.114300012588501, 2.937299966812134, -0.8859999775886536, -1.1342999935150146, 3.4477999210357666, -0.0015999999595806003, 2.8329999446868896, 3.7806999683380127, 0.8881000280380249, 1.3380000591278076, 3.7825000286102295, -0.8844000101089478, 1.3343000411987305, 0.2004999965429306, -0.8863000273704529, 4.0971999168396, 0.2037000060081482, 0.887499988079071, 4.09689998626709, 1.7333999872207642, -0.002099999925121665, 4.156099796295166, -2.000499963760376, 0.002300000051036477, 2.886699914932251, -2.584199905395508, 0.0012000000569969416, 1.1791000366210938 ]

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

83.2616

null

NIST

kJ/mol

null

67.533944

kJ/mol

MOPAC_93/PM7_reference

1,2,3,5-Tetrachlorobenzene

93

0

1

Clc1cc(Cl)c(c(c1)Cl)Cl

3.1.0

Clc1cc(Cl)c(Cl)c(Cl)c1

2024.03.5

C1=C(C=C(C(=C1Cl)Cl)Cl)Cl

20240905

[ "PM7" ]

1,2,3,5-Tetrachlorobenzene H=-8.34 HR=NIST

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

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

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

[ 0, 0, 0, 1.3913999795913696, 0, 0, 2.0415000915527344, 0, 1.2295000553131104, 1.3565000295639038, 0.00019999999494757503, 2.4402999877929688, -0.03420000150799751, 0.00039999998989515007, 2.4003000259399414, -0.7221999764442444, 0.00019999999494757503, 1.1900999546051025, -0.803600013256073, -0.0005000000237487257, -1.4945000410079956, -2.4147000312805176, 0.00019999999494757503, 1.1656999588012695, 3.742500066757202, -0.0006000000284984708, 1.2542999982833862, -0.8805000185966492, 0.0007999999797903001, 3.871299982070923, 1.9539999961853027, 0.00009999999747378752, -0.9386000037193298, 1.893399953842163, 0.00039999998989515007, 3.393699884414673 ]

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

-34.89456

null

NIST

kJ/mol

null

-33.568232

kJ/mol

MOPAC_94/PM7_reference

1,2,3,5-Tetramethyl benzene

94

0

1

Cc1cc(C)c(c(c1)C)C

3.1.0

Cc1cc(C)c(C)c(C)c1

2024.03.5

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

20240905

[ "PM7" ]

1,2,3,5-Tetramethyl benzene H=-10.33 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, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4012000560760498, 0, 0, 2.103800058364868, 0, 1.2066999673843384, 1.419800043106079, 0.0020000000949949026, 2.4203999042510986, 0.02449999935925007, -0.000699999975040555, 2.424499988555908, -0.6850000023841858, -0.00839999970048666, 1.2239999771118164, -2.178100109100342, -0.03099999949336052, 1.270400047302246, -0.7583000063896179, -0.014100000262260437, -1.2863999605178833, 2.1730000972747803, -0.010499999858438969, -1.2791999578475952, 3.190500020980835, -0.0008999999845400453, 1.1990000009536743, 2.1626999378204346, 0.00839999970048666, 3.7144999504089355, -0.5091999769210815, -0.003000000026077032, 3.371000051498413, -2.602799892425537, 0.8901000022888184, 0.8447999954223633, -2.5820000171661377, -0.879800021648407, 0.6998000144958496, -2.5671000480651855, -0.11940000206232071, 2.2934000492095947, -0.9704999923706055, -1.0484000444412231, -1.5968999862670898, -1.7209999561309814, 0.5091999769210815, -1.211300015449524, -0.20960000157356262, 0.4677000045776367, -2.1061999797821045, 1.876099944114685, -0.8555999994277954, -1.917199969291687, 3.2558999061584473, -0.09480000287294388, -1.11899995803833, 2.004699945449829, 0.9142000079154968, -1.8509000539779663, 1.8849999904632568, -0.8543000221252441, 4.337399959564209, 1.9392000436782837, 0.9161999821662903, 4.294000148773193, 3.251300096511841, -0.028699999675154686, 3.578700065612793 ]

[ 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, 14, 1, 7, 13, 1, 7, 15, 1, 8, 18, 1, 8, 16, 1, 8, 17, 1, 9, 19, 1, 9, 21, 1, 9, 20, 1, 11, 24, 1, 11, 23, 1, 11, 22, 1 ]

-43.22072

null

NIST

kJ/mol

null

-56.67228

kJ/mol

MOPAC_95/PM7_reference

1,2,3,6,7,8-Hexahydropyrene

95

0

1

C1CC2C=CC3c4c2c(C1)ccc4CCC3

3.1.0

C1=CC2CCCc3ccc4c(c32)C1CCC4

2024.03.5

C1CC2C=CC3CCCC4=C3C2=C(C1)C=C4

20240905

[ "PM7" ]

1,2,3,6,7,8-Hexahydropyrene H=9.73 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 ]

[ 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 ]

[ "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" ]

[ -0.009399999864399433, -0.0012000000569969416, 0.02019999921321869, 1.4799000024795532, 0, 0.25679999589920044, -0.7085999846458435, 1.190600037574768, -0.1754000037908554, -0.03150000050663948, 2.52620005607605, -0.24869999289512634, 1.4146000146865845, 2.5, 0.2583000063896179, 2.137700080871582, 1.2732000350952148, -0.3000999987125397, 2.1171998977661133, -1.2257000207901, -0.32829999923706055, 1.4672000408172607, -2.3919999599456787, -0.328900009393692, 0.08889999985694885, -2.4951999187469482, 0.25369998812675476, -0.6929000020027161, -1.2273000478744507, 0.018799999728798866, -2.095599889755249, 1.1526000499725342, -0.3515999913215637, -2.7709999084472656, -0.05920000001788139, -0.3522999882698059, -2.074199914932251, -1.2591999769210815, -0.17759999632835388, -2.8536999225616455, -2.5376999378204346, -0.2533999979496002, -2.070199966430664, -3.7546000480651855, 0.25060001015663147, -0.6467999815940857, -3.722399950027466, -0.3084999918937683, -0.6100999712944031, 3.2811999320983887, 0.3222000002861023, 1.9391000270843506, 3.4265999794006348, -0.03779999911785126, 2.0901999473571777, 1.2700999975204468, -1.4056999683380127, 3.1161000728607178, -1.1061999797821045, -0.7329000234603882, 1.8907999992370605, -3.30430006980896, -0.7340999841690063, -2.6484999656677246, 2.078700065612793, -0.4943000078201294, -3.8492000102996826, -0.07620000094175339, -0.49619999527931213, -3.1558001041412354, -2.702899932861328, -1.3109999895095825, -2.581700086593628, -4.68779993057251, -0.0471000000834465, -0.10369999706745148, -4.647600173950195, -0.0471000000834465, 1.6395000219345093, -0.025800000876188278, 1.3723000288009644, -0.048900000751018524, 2.8712000846862793, -1.305999994277954, 1.4292000532150269, 2.4809999465942383, 1.3646999597549438, 3.209199905395508, 1.2977999448776245, -0.03440000116825104, 0.1923000067472458, -2.6203999519348145, 1.36899995803833, -3.8001999855041504, -2.444000005722046, 0.3174000084400177, -2.044600009918213, -3.7595999240875244, 1.3566999435424805, -0.6682999730110168, -3.675299882888794, -1.4138000011444092 ]

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

40.71032

null

NIST

kJ/mol

null

40.279368

kJ/mol

MOPAC_96/PM7_reference

1,2,3,6-Tetrahydropyridine

96

0

1

N1CCC=CC1

3.1.0

C1=CCNCC1

2024.03.5

C1CNCC=C1

20240905

[ "PM7" ]

1,2,3,6-Tetrahydropyridine H=7.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.4767999649047852, 0, 0, 2.082200050354004, 0, 1.4217000007629395, 1.351199984550476, 0.9366999864578247, 2.3285999298095703, 0.16949999332427979, 1.4753999710083008, 2.016200065612793, -0.5188000202178955, 1.190000057220459, 0.7125999927520752, -0.351500004529953, -0.8522999882698059, 0.4366999864578247, 1.8214000463485718, 0.8973000049591064, -0.5598000288009644, 1.822700023651123, -0.8847000002861023, -0.574400007724762, 3.1552000045776367, 0.27000001072883606, 1.3681000471115112, 2.0541000366210938, -1.0234999656677246, 1.8482999801635742, 1.8476999998092651, 1.1452000141143799, 3.273900032043457, -0.3528999984264374, 2.1594998836517334, 2.6775999069213867, -0.4034999907016754, 2.0673000812530518, 0.02969999983906746, -1.614300012588501, 1.0578999519348145, 0.8586999773979187 ]

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

29.7064

null

NIST

kJ/mol

null

45.086784

kJ/mol

MOPAC_97/PM7_reference

1,2,3-Trichlorobenzene

97

0

1

Clc1c(Cl)cccc1Cl

3.1.0

Clc1cccc(Cl)c1Cl

2024.03.5

C1=CC(=C(C(=C1)Cl)Cl)Cl

20240905

[ "PM7" ]

1,2,3-Trichlorobenzene H=1.97 HR=NIST

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

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

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

[ 0, 0, 0, 1.3909000158309937, 0, 0, 2.071500062942505, 0, 1.2173000574111938, 1.367300033569336, 0.0008999999845400453, 2.4210000038146973, -0.02329999953508377, 0.00139999995008111, 2.393199920654297, -0.7200000286102295, 0.000699999975040555, 1.1897000074386597, -0.8098000288009644, -0.0007999999797903001, -1.4948999881744385, -2.4142000675201416, 0.0005000000237487257, 1.1727999448776245, -0.8622000217437744, 0.003100000089034438, 3.8722000122070312, 1.9479000568389893, -0.0003000000142492354, -0.9394000172615051, 3.1628000736236572, -0.0006000000284984708, 1.2279000282287598, 1.905900001525879, 0.0013000000035390258, 3.3708999156951904 ]

[ 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, 12, 1, 5, 6, 2, 5, 9, 1, 6, 8, 1 ]

8.24248

null

NIST

kJ/mol

null

-3.422512

kJ/mol

MOPAC_98/PM7_reference

1,2,4,5-Tetrachlorobenzene

98

0

1

Clc1cc(Cl)c(cc1Cl)Cl

3.1.0

Clc1cc(Cl)c(Cl)cc1Cl

2024.03.5

C1=C(C(=CC(=C1Cl)Cl)Cl)Cl

20240905

[ "PM7" ]

1,2,4,5-Tetrachlorobenzene H=-7.796 HR=NIST

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

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

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

[ 0, 0, 0, 1.3914999961853027, 0, 0, 2.0518999099731445, 0, 1.2245999574661255, 1.3381999731063843, -0.00009999999747378752, 2.4189999103546143, -0.053300000727176666, -0.0003000000142492354, 2.419800043106079, -0.713100016117096, -0.00009999999747378752, 1.1948000192642212, -0.8082000017166138, 0.00009999999747378752, -1.4915000200271606, -2.4096999168395996, 0.00009999999747378752, 1.1916999816894531, 3.748199939727783, 0, 1.2280999422073364, 2.1463000774383545, -0.00009999999747378752, 3.9110000133514404, 1.9515999555587769, 0.00009999999747378752, -0.9412999749183655, -0.614799976348877, -0.00039999998989515007, 3.360100030899048 ]

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

-32.618464

null

NIST

kJ/mol

null

-33.250248

kJ/mol

MOPAC_99/PM7_reference

1,2,4,5-Tetrafluorobenzene

99

0

1

Fc1cc(F)c(cc1F)F

3.1.0

Fc1cc(F)c(F)cc1F

2024.03.5

C1=C(C(=CC(=C1F)F)F)F

20240905

[ "PM7" ]

1,2,4,5-Tetrafluorobenzene H=-154.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.3931000232696533, 0, 0, 2.1219000816345215, 0, 1.1969000101089478, 1.4804999828338623, 0.0008999999845400453, 2.4335999488830566, 0.08749999850988388, 0.0015999999595806003, 2.434000015258789, -0.640999972820282, 0.0007999999797903001, 1.236799955368042, -1.9594999551773071, 0.0010999999940395355, 1.2907999753952026, -0.5667999982833862, 0.0027000000700354576, 3.5799999237060547, -0.5680999755859375, -0.00039999998989515007, -0.9337999820709229, 2.0464000701904297, -0.0006000000284984708, -1.1464999914169312, 3.4402999877929688, -0.000699999975040555, 1.1433000564575195, 2.0483999252319336, 0.0010000000474974513, 3.3675999641418457 ]

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

-646.8464

null

NIST

kJ/mol

null

-656.159984

kJ/mol

MOPAC_100/PM7_reference

1,2,4,5-Tetramethyl benzene

100

0

1

Cc1cc(C)c(cc1C)C

3.1.0

Cc1cc(C)c(C)cc1C

2024.03.5

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

20240905

[ "PM7" ]

1,2,4,5-Tetramethyl benzene H=-11.3 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 ]

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

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

[ 0, 0, 0, 1.3916000127792358, 0, 0, 2.120699882507324, 0, 1.1949000358581543, 1.4364999532699585, 0.00009999999747378752, 2.412899971008301, 0.03680000081658363, 0.0005000000237487257, 2.4119999408721924, -0.6870999932289124, 0.0007999999797903001, 1.2233999967575073, -2.1786999702453613, 0.002400000113993883, 1.2619999647140503, -0.7430999875068665, -0.0005000000237487257, -1.2939000129699707, 1.9280999898910522, -0.0003000000142492354, -0.9472000002861023, 3.610300064086914, 0.000699999975040555, 1.090399980545044, 2.1224000453948975, -0.00019999999494757503, 3.7393999099731445, -0.4927999973297119, 0.0008999999845400453, 3.3629000186920166, -2.588399887084961, 0.891700029373169, 0.7609000205993652, -2.591099977493286, -0.8806999921798706, 0.7522000074386597, -2.5752999782562256, -0.002099999925121665, 2.285599946975708, -1.3890999555587769, -0.8863999843597412, -1.381500005722046, -1.3880000114440918, 0.8862000107765198, -1.3825000524520874, -0.07530000060796738, -0.001500000013038516, -2.1651999950408936, 3.967600107192993, 0.8914999961853027, 0.5533000230789185, 3.9677000045776367, -0.882099986076355, 0.5400999784469604, 4.1153998374938965, -0.007400000002235174, 2.0648999214172363, 1.8425999879837036, -0.8859000205993652, 4.3282999992370605, 1.8459999561309814, 0.8880000114440918, 4.326300144195557, 3.217400074005127, -0.0017000000225380063, 3.6635000705718994 ]

[ 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, 14, 1, 7, 13, 1, 7, 15, 1, 8, 18, 1, 8, 17, 1, 8, 16, 1, 10, 20, 1, 10, 19, 1, 10, 21, 1, 11, 24, 1, 11, 23, 1, 11, 22, 1 ]

-47.2792

null

NIST

kJ/mol

null

-54.040544

kJ/mol