molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_101/PM7_reference

1,2,4-Trichlorobenzene

101

0

1

Clc1ccc(c(c1)Cl)Cl

3.1.0

Clc1ccc(Cl)c(Cl)c1

2024.03.5

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

20240905

[ "PM7" ]

1,2,4-Trichlorobenzene H=1.16 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, 1.392300009727478, 0, 0, 2.0745999813079834, 0, 1.2151000499725342, 1.339400053024292, -0.0008999999845400453, 2.396199941635132, -0.05079999938607216, -0.0020000000949949026, 2.41729998588562, -0.7127000093460083, -0.00019999999494757503, 1.1936999559402466, -0.8116999864578247, 0, -1.4924999475479126, -2.4112000465393066, 0.00009999999747378752, 1.1928000450134277, 2.1745998859405518, -0.0007999999797903001, 3.881999969482422, 1.948799967765808, 0.00019999999494757503, -0.9406999945640564, 3.166300058364868, 0.00009999999747378752, 1.2309999465942383, -0.6050000190734863, -0.00279999990016222, 3.359800100326538 ]

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

4.85344

null

NIST

kJ/mol

null

-8.573016

kJ/mol

MOPAC_102/PM7_reference

1,2,6,7-Cyclodecatetraene

102

0

1

C1CC=C=CCCC=C=C1

3.1.0

C1=CCCC=C=CCCC=1

2024.03.5

C1CC=C=CCCC=C=C1

20240905

[ "XYZ", "PM7" ]

1,2,6,7-Cyclodecatetraene H=85.11 HR=NIST

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

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

[ -0.009700000286102295, -0.028300000354647636, -0.006099999882280827, 1.295199990272522, -0.04839999973773956, -0.004000000189989805, 2.600100040435791, -0.0674000009894371, 0.00009999999747378752, 3.416100025177002, 0.8458999991416931, 0.8628000020980835, 3.669800043106079, 2.1895999908447266, 0.14740000665187836, 2.563699960708618, 3.160399913787842, 0.4277999997138977, 1.4250999689102173, 3.1328999996185303, -0.2093999981880188, 0.2854999899864197, 3.1045000553131104, -0.8447999954223633, -0.8804000020027161, 2.291599988937378, -0.37130001187324524, -0.8019999861717224, 0.8525999784469604, -0.9230999946594238, -0.5906000137329102, -0.6492999792098999, 0.6754999756813049, 3.164299964904785, -0.7441999912261963, -0.6419000029563904, 4.382999897003174, 0.367000013589859, 1.1150000095367432, 2.911600112915039, 1.0276999473571777, 1.833799958229065, 3.775099992752075, 2.0199999809265137, -0.9437000155448914, 4.639699935913086, 2.61080002784729, 0.47780001163482666, 2.7606000900268555, 3.891700029373169, 1.2117999792099, 0.13120000064373016, 3.663300037384033, -1.767799973487854, -1.829300045967102, 2.765199899673462, -0.6929000020027161, -0.9208999872207642, 2.2664999961853027, 0.7368000149726868, -1.8246999979019165, 0.4465000033378601, -1.052299976348877, -0.35589998960494995, 0.8634999990463257, -1.938599944114685 ]

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

356.10024

null

NIST

kJ/mol

null

258.583752

kJ/mol

MOPAC_103/PM7_reference

1,2-Benzenediol

103

0

1

Oc1ccccc1O

3.1.0

Oc1ccccc1O

2024.03.5

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

20240905

[ "PM7" ]

1,2-Benzenediol H=-65.68 HR=NIST

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

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

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

[ 0, 0, 0, 1.357800006866455, 0, 0, 2.123500108718872, 0, 1.1584999561309814, 3.518899917602539, 0.0003000000142492354, 1.0569000244140625, 4.135499954223633, 0.000699999975040555, -0.18709999322891235, 3.370800018310547, 0.000699999975040555, -1.3588000535964966, 1.9851000308990479, 0.00019999999494757503, -1.2669999599456787, 5.22130012512207, 0.0008999999845400453, -0.2587999999523163, -0.35760000348091125, 0, 0.9235000014305115, 1.6485999822616577, -0.0003000000142492354, 2.134999990463257, 4.119200229644775, 0.0003000000142492354, 1.9645999670028687, 3.859999895095825, 0.0010999999940395355, -2.3282999992370605, 1.1633000373840332, 0.00019999999494757503, -2.3478000164031982, 1.6820000410079956, 0.0007999999797903001, -3.1914000511169434 ]

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

-274.80512

null

NIST

kJ/mol

null

-253.144552

kJ/mol

MOPAC_104/PM7_reference

1,2-Butadiene

104

0

1

CC=C=C

3.1.0

C=C=CC

2024.03.5

CC=C=C

20240905

[ "SYMMETRY", "PM7" ]

1,2-Butadiene H=38.8 HR=C&P1970 I=9.15 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.3007999658584595, 0, 0, 2.6066999435424805, 0, 0, 3.4149999618530273, 1.2523000240325928, 0, -0.5982999801635742, 0, -0.901199996471405, -0.5982999801635742, 0, 0.901199996471405, 3.175800085067749, -0.9312999844551086, 0, 2.793299913406372, 2.157900094985962, 0, 4.0644001960754395, 1.3011000156402588, 0.8866999745368958, 4.0644001960754395, 1.3011000156402588, -0.8866999745368958 ]

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

162.3392

null

C&P1970

kJ/mol

9.15

null

LLNBS82

eV

null

121.27324

kJ/mol

MOPAC_105/PM7_reference

1,2-Chloroiodoethane

105

0

1

ClCCI

3.1.0

ClCCI

2024.03.5

C(CI)Cl

20240905

[ "PM7" ]

1,2-Chloroiodoethane H=-11.4 HR=NIST

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

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

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

[ 0, 0, 0, 1.1050000190734863, 0, 0, -0.33709999918937683, 0, -1.05239999294281, -0.5708000063896179, 1.156999945640564, 0.7821999788284302, -0.6152999997138977, -1.8964999914169312, 0.8442000150680542, -1.6749999523162842, 1.1875, 0.7958999872207642, -0.20029999315738678, 1.219499945640564, 1.8213000297546387, -0.03370000049471855, 2.6487998962402344, -0.028699999675154686 ]

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

-47.6976

null

NIST

kJ/mol

null

-30.71056

kJ/mol

MOPAC_106/PM7_reference

1,2-cis-Dimethyl cyclopentane

106

0

1

CC1CCCC1C

3.1.0

CC1CCCC1C

2024.03.5

CC1CCCC1C

20240905

[ "PM7" ]

1,2-cis-Dimethyl cyclopentane H=-30.96 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, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5432000160217285, 0, 0, 1.9663000106811523, 0, 1.4808000326156616, 0.7038999795913696, 0.30790001153945923, 2.3104000091552734, -0.3982999920845032, 0.7289999723434448, 1.3105000257492065, -0.5782999992370605, 0.6132000088691711, -1.270400047302246, -0.35659998655319214, -1.0549999475479126, 0.07909999787807465, 1.9321999549865723, 0.8937000036239624, -0.5152000188827515, 1.9449000358581543, -0.8682000041007996, -0.5418000221252441, 2.7509000301361084, 0.7512000203132629, 1.6634999513626099, 2.3970999717712402, -0.9714999794960022, 1.7702000141143799, 0.8945000171661377, 1.0924999713897705, 3.057499885559082, 0.38600000739097595, -0.583299994468689, 2.8757998943328857, -1.391800045967102, 0.3677000105381012, 1.6512999534606934, -0.4465000033378601, 2.251300096511841, 1.1739000082015991, -0.2150000035762787, 1.6338000297546387, -1.434499979019165, -1.6723999977111816, 0.6560999751091003, -1.2267999649047852, -0.30379998683929443, 0.02290000021457672, -2.1519999504089355, 0.5008999705314636, 2.642899990081787, 0.7860999703407288, -1.2436000108718872, 2.5687999725341797, 0.4936000108718872, -0.6328999996185303, 2.73009991645813, 2.141200065612793 ]

[ 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, 13, 1, 4, 12, 1, 5, 15, 1, 5, 14, 1, 6, 18, 1, 6, 16, 1, 6, 17, 1, 15, 20, 1, 15, 19, 1, 15, 21, 1 ]

-129.53664

null

NIST

kJ/mol

null

-129.001088

kJ/mol

MOPAC_107/PM7_reference

1,2-Dibromotetrafluoroethane

107

0

1

FC(C(Br)(F)F)(Br)F

3.1.0

FC(F)(Br)C(F)(F)Br

2024.03.5

C(C(F)(F)Br)(F)(F)Br

20240905

[ "PM7" ]

1,2-Dibromotetrafluoroethane H=-189 I=11.44 IR=LLNBS82 HR=NBS1952

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

[ 6, 6, 35, 9, 9, 9, 35, 9 ]

[ "C", "C", "Br", "F", "F", "F", "Br", "F" ]

[ 0, 0, 0, 1.55840003490448, 0, 0, 2.322000026702881, 0, 1.7892999649047852, 2.026700019836426, -1.0528000593185425, -0.6607999801635742, 2.0257999897003174, 1.0534000396728516, -0.6607000231742859, -0.46810001134872437, -1.0501999855041504, 0.6651999950408936, -0.7631000280380249, 1.6136000156402588, 0.7738999724388123, -0.4681999981403351, -0.14219999313354492, -1.2346999645233154 ]

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

-790.776

null

NBS1952

kJ/mol

11.44

null

LLNBS82

eV

null

-808.629128

kJ/mol

MOPAC_108/PM7_reference

1,2-Dibutylhydrazine

108

0

1

CCCCNNCCCC

3.1.0

CCCCNNCCCC

2024.03.5

CCCCNNCCCC

20240905

[ "PM7" ]

1,2-Dibutylhydrazine H=-14.2 HR=NIST

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

[ 6, 6, 6, 6, 7, 7, 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", "N", "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.33160001039505005, 0.002400000113993883, -1.6217999458312988, 0.9624000191688538, 1.3896000385284424, -1.7466000318527222, 1.8704999685287476, 1.687399983406067, -0.5494999885559082, 2.45169997215271, 3.1078999042510986, -0.6517999768257141, 3.3687000274658203, 3.477099895477295, 0.46000000834465027, 4.556300163269043, 2.6538000106811523, 0.4487000107765198, 5.461900234222412, 3.0369999408721924, -0.667900025844574, 6.0447998046875, 4.455599784851074, -0.5526000261306763, 6.944799900054932, 4.7677001953125, -1.7523000240325928, 7.577099800109863, 6.1528000831604, -1.6150000095367432, 1.0949000120162964, -0.7817999720573425, -1.562399983406067, -0.2906000018119812, -0.07559999823570251, -0.7232999801635742, -0.30559998750686646, -0.22280000150203705, -2.483799934387207, 1.5419000387191772, 1.455899953842163, -2.6874001026153564, 0.16979999840259552, 2.1577000617980957, -1.8236000537872314, 2.7000999450683594, 0.9537000060081482, -0.501800000667572, 1.3131999969482422, 1.5669000148773193, 0.39590001106262207, 2.9814000129699707, 3.237299919128418, -1.6193000078201294, 1.6390000581741333, 3.868299961090088, -0.6355000138282776, 6.27400016784668, 2.2760000228881836, -0.6699000000953674, 4.922100067138672, 2.9207000732421875, -1.6312999725341797, 5.215799808502197, 5.189300060272217, -0.4902999997138977, 6.60860013961792, 4.564799785614014, 0.3905999958515167, 7.736400127410889, 3.9999001026153564, -1.8437000513076782, 6.35890007019043, 4.712800025939941, -2.689500093460083, 6.814199924468994, 6.936600208282471, -1.5433000326156616, 8.203200340270996, 6.220799922943115, -0.718500018119812, 8.21030044555664, 6.387400150299072, -2.4772000312805176, 2.8938000202178955, 3.269200086593628, 1.353600025177002, 5.04040002822876, 2.8501999378204346, 1.3401999473571777 ]

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

-59.4128

null

NIST

kJ/mol

null

-78.74288

kJ/mol

MOPAC_109/PM7_reference

1,2-Dichloro 1,1,2,2-tetrafluoroethane

109

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

1,2-Dichloro 1,1,2,2-tetrafluoroethane H=-223.9 HR=NIST

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

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

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

[ 0, 0, 0, 1.5627000331878662, 0, 0, 2.0604000091552734, 0, 1.232800006866455, 2.0308001041412354, -1.1167000532150269, -0.5486999750137329, 2.2281999588012695, 1.374899983406067, -0.8652999997138977, -0.49709999561309814, 1.0364999771118164, -0.6675999760627747, -0.4675000011920929, -1.065999984741211, -0.641700029373169, -0.666100025177002, 0.01850000023841858, 1.6233999729156494 ]

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

-936.7976

null

NIST

kJ/mol

null

-929.672248

kJ/mol

MOPAC_110/PM7_reference

1,2-Dichlorobenzene

110

0

1

Clc1ccccc1Cl

3.1.0

Clc1ccccc1Cl

2024.03.5

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

20240905

[ "PM7" ]

1,2-Dichlorobenzene H=7.89 HR=NIST

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

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

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

[ 0, 0, 0, 1.3909000158309937, 0, 0, 2.0653998851776123, 0, 1.2199000120162964, 1.353700041770935, -0.00019999999494757503, 2.420300006866455, -0.040300000458955765, -0.0006000000284984708, 2.414299964904785, -0.7078999876976013, 0.00019999999494757503, 1.194200038909912, -0.8141999840736389, -0.00019999999494757503, -1.4944000244140625, -2.4098000526428223, 0.0005000000237487257, 1.1974999904632568, 1.948799967765808, 0, -0.9377999901771545, 3.155400037765503, -0.00009999999747378752, 1.2348999977111816, 1.889799952507019, -0.00009999999747378752, 3.3696000576019287, -0.5946000218391418, -0.0010000000474974513, 3.354300022125244 ]

[ 1, 7, 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, 8, 1 ]

33.01176

null

NIST

kJ/mol

null

24.514056

kJ/mol

MOPAC_111/PM7_reference

1,2-Dichloropropane

111

0

1

ClCC(Cl)C

3.1.0

CC(Cl)CCl

2024.03.5

CC(CCl)Cl

20240905

[ "PM7" ]

1,2-Dichloropropane H=-38.9 HR=WHSMC03

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

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

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

[ 0, 0, 0, 1.5148999691009521, 0, 0, 2.1252999305725098, 0, 1.381700038909912, 1.9966000318527222, -1.5318000316619873, -0.8129000067710876, -0.548799991607666, 1.582900047302246, 0.5996000170707703, -0.4374000132083893, -0.12020000070333481, -1.0082000494003296, -0.43700000643730164, -0.7633000016212463, 0.6682999730110168, 1.9386999607086182, 0.8068000078201294, -0.6420000195503235, 1.8739999532699585, 0.917900025844574, 1.9358999729156494, 1.7792999744415283, -0.8431000113487244, 1.9973000288009644, 3.223400115966797, -0.0575999990105629, 1.3483999967575073 ]

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

-162.7576

null

WHSMC03

kJ/mol

null

-169.067072

kJ/mol

MOPAC_112/PM7_reference

1,2-Diethoxy ethane

112

0

1

CCOCCOCC

3.1.0

CCOCCOCC

2024.03.5

CCOCCOCC

20240905

[ "PM7" ]

1,2-Diethoxy ethane H=-97.57 HR=NIST

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

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

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

[ 0, 0, 0, 1.097599983215332, 0, 0, 1.6456999778747559, 0, 1.4227999448776245, 1.1247999668121338, 1.198099970817566, 1.98989999294281, 1.5262000560760498, 1.3885999917984009, 3.3375000953674316, 1.0003000497817993, 2.7934999465942383, 3.6761999130249023, 1.4332000017166138, 2.99180006980896, 5.013800144195557, 0.9527999758720398, 4.208799839019775, 5.57420015335083, 1.5544999837875366, 4.236400127410889, 6.974800109863281, 1.4132000207901, 0.901199996471405, -0.5418000221252441, 1.440600037574768, -0.8745999932289124, -0.5601999759674072, 1.288599967956543, -0.8671000003814697, 2.0055999755859375, 2.749000072479248, 0.03319999948143959, 1.4428000450134277, 1.066100001335144, 0.6177999973297119, 3.979099988937378, 2.6243999004364014, 1.3394999504089355, 3.433000087738037, 1.4427000284194946, 3.5608999729156494, 3.018399953842163, -0.09960000216960907, 2.8389999866485596, 3.6105000972747803, 1.2963000535964966, 5.059500217437744, 4.95959997177124, -0.15119999647140503, 4.191100120544434, 5.5971999168396, 1.2201000452041626, 3.372299909591675, 7.563199996948242, 2.6503000259399414, 4.186100006103516, 6.931700229644775, 1.2736999988555908, 5.1468000411987305, 7.512199878692627 ]

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

-408.23288

null

NIST

kJ/mol

null

-413.006824

kJ/mol

MOPAC_113/PM7_reference

1,2-Difluorobenzene

113

0

1

Fc1ccccc1F

3.1.0

Fc1ccccc1F

2024.03.5

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

20240905

[ "PM7" ]

1,2-Difluorobenzene H=-67.65 HR=NIST

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

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

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

[ 0, 0, 0, 1.394700050354004, 0, 0, 2.109100103378296, 0, 1.198199987411499, 1.4456000328063965, 0.0007999999797903001, 2.425100088119507, 0.05380000174045563, 0.0013000000035390258, 2.42549991607666, -0.6625999808311462, 0.0007999999797903001, 1.2238999605178833, -1.9830000400543213, 0.000699999975040555, 1.2598999738693237, -0.6064000129699707, 0.0026000000070780516, 3.5696001052856445, -0.5566999912261963, -0.000699999975040555, -0.9368000030517578, 1.930899977684021, -0.00009999999747378752, -0.9488999843597412, 3.1988000869750977, -0.000699999975040555, 1.177899956703186, 2.0048000812530518, 0.0010999999940395355, 3.3603999614715576 ]

[ 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 ]

-283.0476

null

NIST

kJ/mol

null

-286.66676

kJ/mol

MOPAC_114/PM7_reference

1,2-Diiodobenzene

114

0

1

Ic1ccccc1I

3.1.0

Ic1ccccc1I

2024.03.5

C1=CC(=C(C=C1)I)I

20240905

[ "PULAY", "PM7" ]

1,2-Diiodobenzene H=60.0 HR=NIST

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

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

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

[ 0, 0, 0, 1.3925000429153442, 0, 0, 2.087899923324585, 0, 1.2116999626159668, 1.3924000263214111, -0.00009999999747378752, 2.41759991645813, -0.0005000000237487257, -0.0003000000142492354, 2.41729998588562, -0.6956999897956848, -0.00019999999494757503, 1.211400032043457, -1.1897000074386597, 0.0003000000142492354, -1.756100058555603, 2.5826001167297363, 0.00019999999494757503, -1.7556999921798706, 3.1800999641418457, 0.00009999999747378752, 1.239799976348877, 1.9397000074386597, -0.00009999999747378752, 3.360599994659424, -0.5478000044822693, -0.00039999998989515007, 3.360300064086914, -1.7878999710083008, -0.0003000000142492354, 1.238700032234192 ]

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

251.04

null

NIST

kJ/mol

null

243.374912

kJ/mol

MOPAC_115/PM7_reference

1,2-Diiodobutane

115

0

1

ICCC(I)C

3.1.0

CC(I)CCI

2024.03.5

CC(CCI)I

20240905

[ "PM7" ]

1,2-Diiodobutane H=2.9 HR=NIST

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

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

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

[ 0, 0, 0, 2.163800001144409, 0, 0, 2.7369000911712646, 0, 1.4144999980926514, 4.269400119781494, 0.009200000204145908, 1.341599941253662, 4.8277997970581055, -1.316499948501587, 0.8514999747276306, 4.508399963378906, -2.166300058364868, 1.4704999923706055, 2.4690001010894775, -0.89410001039505, -0.5666999816894531, 2.4739999771118164, 0.8939999938011169, -0.5644000172615051, 2.3859000205993652, -0.883400022983551, 1.9876999855041504, 2.361999988555908, 0.8834999799728394, 1.9746999740600586, 4.626100063323975, 0.8457000255584717, 0.7027999758720398, 5.0995001792907715, 0.4733000099658966, 3.3201000690460205, 4.49370002746582, -1.5269999504089355, -0.1745000034570694, 5.926599979400635, -1.3315000534057617, 0.8256999850273132 ]

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

12.1336

null

NIST

kJ/mol

null

21.936712

kJ/mol

MOPAC_116/PM7_reference

1,2-Diiodoethane

116

0

1

ICCI

3.1.0

ICCI

2024.03.5

C(CI)I

20240905

[ "PM7" ]

1,2-Diiodoethane H=17.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.103700041770935, 0, 0, -0.34450000524520874, 0, -1.0484999418258667, -0.5857999920845032, 1.1345000267028809, 0.8065999746322632, -0.5885000228881836, -1.924399971961975, 0.8174999952316284, -1.6892000436782837, 1.1309000253677368, 0.809499979019165, -0.23839999735355377, 1.136299967765808, 1.8539999723434448, 0.001500000013038516, 3.0589001178741455, -0.014800000004470348 ]

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

73.22

null

NIST

kJ/mol

null

67.964896

kJ/mol

MOPAC_117/PM7_reference

1,2-Diiodopropane

117

0

1

ICC(I)C

3.1.0

CC(I)CI

2024.03.5

CC(CI)I

20240905

[ "PM7" ]

1,2-Diiodopropane H=8.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.103700041770935, 0, 0, -0.34130001068115234, 0, -1.0503000020980835, -0.5748000144958496, 1.1506999731063843, 0.8079000115394592, -0.5971999764442444, -1.9392999410629272, 0.7760000228881836, -0.18219999969005585, 0.43160000443458557, 2.8229000568389893, 1.1603000164031982, 1.3487000465393066, 2.135999917984009, 0.06430000066757202, 1.2888000011444092, 2.178999900817871, -0.28600001335144043, 2.177500009536743, 2.723400115966797, -0.274399995803833, 3.0132999420166016, -0.3303000032901764, -1.6823999881744385, 1.0807000398635864, 0.8967000246047974 ]

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

35.564

null

NIST

kJ/mol

null

44.003128

kJ/mol

MOPAC_118/PM7_reference

1,2-Diisopropyldiazene

118

0

1

CC(N=NC(C)C)C

3.1.0

CC(C)N=NC(C)C

2024.03.5

CC(C)N=NC(C)C

20240905

[ "PM7" ]

1,2-Diisopropyldiazene H=8.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.5317000150680542, 0, 0, 2.184799909591675, 0, 1.3286999464035034, 1.461300015449524, -0.13539999723434448, 2.326200008392334, 2.1147000789642334, -0.13580000400543213, 3.654599905014038, 2.077899932861328, -1.2209999561309814, -0.7563999891281128, 3.6461000442504883, -0.13619999587535858, 3.657599925994873, 1.569200038909912, 1.0849000215530396, 4.412199974060059, -0.4007999897003174, -0.8963000178337097, 0.49050000309944153, -0.3971000015735626, 0.8614000082015991, 0.5511999726295471, -0.3977000117301941, 0.03449999913573265, -1.018399953842163, 1.903499960899353, 0.9435999989509583, -0.48980000615119934, 1.7408000230789185, -1.079300045967102, 4.143400192260742, 3.1749000549316406, -1.248900055885315, -0.7257000207901001, 1.715000033378601, -2.158099889755249, -0.31869998574256897, 1.7695000171661377, -1.198099970817566, -1.8065999746322632, 4.044400215148926, -0.9990000128746033, 3.109499931335449, 4.047699928283691, 0.7584999799728394, 3.1647000312805176, 4.042099952697754, -0.1673000007867813, 4.6768999099731445, 1.9426000118255615, 2.0220000743865967, 3.983599901199341, 0.47269999980926514, 1.1198999881744385, 4.3719000816345215, 1.8672000169754028, 1.0539000034332275, 5.465199947357178 ]

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

35.9824

null

NIST

kJ/mol

null

28.170872

kJ/mol

MOPAC_119/PM7_reference

1,2-Dimethoxyethane

119

0

1

COCCOC

3.1.0

COCCOC

2024.03.5

COCCOC

20240905

[ "PM7" ]

1,2-Dimethoxyethane H=-81.93 HR=NIST

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

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

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

[ 0, 0, 0, 3.5348000526428223, 0, 0, 4.577400207519531, 0, 0.9556000232696533, 2.245500087738037, 0.0031999999191612005, 0.6007999777793884, 1.2891000509262085, 0.00279999990016222, -0.6011999845504761, -1.0426000356674194, -0.004800000227987766, -0.9555000066757202, 4.542399883270264, -0.8992000222206116, 1.5785000324249268, 4.547299861907959, 0.9032999873161316, 1.572700023651123, 5.4816999435424805, -0.00430000014603138, 0.33329999446868896, 2.113300085067749, -0.895799994468689, 1.2265000343322754, 2.1159000396728516, 0.9053999781608582, 1.2223999500274658, 1.417799949645996, 0.90420001745224, -1.2239999771118164, 1.4220000505447388, -0.8968999981880188, -1.2257000207901, -1.0049999952316284, -0.9047999978065491, -1.5771000385284424, -1.0149999856948853, 0.8974999785423279, -1.5741000175476074, -1.947100043296814, -0.010700000450015068, -0.3334999978542328 ]

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

-342.79512

null

NIST

kJ/mol

null

-354.702784

kJ/mol

MOPAC_120/PM7_reference

1,2-Dimethyl cyclopentene

120

0

1

CC1=C(C)CCC1

3.1.0

CC1=C(C)CCC1

2024.03.5

CC1=C(C)CCC1

20240905

[ "PM7" ]

1,2-Dimethyl cyclopentene H=-9.89 HR=NIST

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

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

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

[ 0, 0, 0, 1.507599949836731, 0, 0, 1.907099962234497, 0, 1.4967999458312988, 0.5787000060081482, 0.0012000000569969416, 2.2936999797821045, -0.5040000081062317, 0.0010999999940395355, 1.2446999549865723, -0.7208999991416931, -0.00039999998989515007, -1.291200041770935, 1.906599998474121, 0.883899986743927, -0.5249000191688538, 1.9069000482559204, -0.8837000131607056, -0.5249999761581421, 2.5160999298095703, 0.8820000290870667, 1.7426999807357788, 0.49970000982284546, -0.882099986076355, 2.9491000175476074, -0.4650000035762787, 0.8855000138282776, -1.8914999961853027, -0.4645000100135803, -0.8863000273704529, -1.8913999795913696, -1.9204000234603882, 0.0017000000225380063, 1.6700999736785889, 0.5005000233650208, 0.8855999708175659, 2.947700023651123, 2.514699935913086, -0.8828999996185303, 1.7431999444961548, -1.8122999668121338, -0.0008999999845400453, -1.1650999784469604, -2.15339994430542, 0.886900007724762, 2.280600070953369, -2.1549999713897705, -0.8851000070571899, 2.2778000831604004, -2.6161999702453613, 0.0035000001080334187, 0.8198000192642212 ]

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

-41.37976

null

NIST

kJ/mol

null

-59.178496

kJ/mol

MOPAC_121/PM7_reference

1,2-Dimethyl cyclopropene

121

0

1

CC1=C(C1)C

3.1.0

CC1=C(C)C1

2024.03.5

CC1=C(C)C1

20240905

[ "PM7" ]

1,2-Dimethyl cyclopropene HR=TGMD1968 H=46.4

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

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

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

[ 0, 0, 0, 1.5046000480651855, 0, 0, 0.5752999782562256, 0, 1.18340003490448, 0.5534999966621399, -0.00009999999747378752, 2.6278998851776123, -1.1496000289916992, -0.00009999999747378752, -0.8748000264167786, 2.060800075531006, 0.8906999826431274, -0.27059999108314514, 2.061000108718872, -0.8906000256538391, -0.27070000767707825, 1.5694999694824219, -0.003100000089034438, 3.0571999549865723, 0.03220000118017197, 0.8881000280380249, 3.026599884033203, 0.026900000870227814, -0.8852999806404114, 3.0264999866485596, -0.8597999811172485, -0.002899999963119626, -1.9390000104904175, -1.7883000373840332, -0.8852999806404114, -0.7070000171661377, -1.7851999998092651, 0.8881000280380249, -0.7110000252723694 ]

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

194.1376

null

TGMD1968

kJ/mol

null

181.778064

kJ/mol

MOPAC_122/PM7_reference

1,2-Dimethylcyclobutene

122

0

1

CC1=C(CC1)C

3.1.0

CC1=C(C)CC1

2024.03.5

CC1=C(C)CC1

20240905

[ "PM7" ]

1,2-Dimethylcyclobutene H=19.8 HR=TGMD1968

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

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

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

[ 0, 0, 0, 1.350100040435791, 0, 0, -0.11460000276565552, 0, -1.5256999731063843, 1.464900016784668, 0.0005000000237487257, -1.5256999731063843, -0.5724999904632568, 0.8888999819755554, -1.9586999416351318, -0.572700023651123, -0.8888999819755554, -1.958400011062622, 1.9230999946594238, 0.8894000053405762, -1.958299994468689, 1.9225000143051147, -0.8884999752044678, -1.958799958229065, 2.415800094604492, -0.0003000000142492354, 0.9998000264167786, -1.066100001335144, -0.00019999999494757503, 0.9993000030517578, 2.0208001136779785, 0.012400000356137753, 2.026700019836426, 3.0553998947143555, -0.8928999900817871, 0.906000018119812, 3.0715999603271484, 0.8784999847412109, 0.8901000022888184, -0.6715999841690063, 0.00930000003427267, 2.026400089263916, -1.7197999954223633, 0.880299985408783, 0.8913000226020813, -1.707800030708313, -0.890999972820282, 0.9031999707221985 ]

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

82.8432

null

TGMD1968

kJ/mol

null

68.860272

kJ/mol

MOPAC_123/PM7_reference

1,2-Dimethylhydrazine

123

0

1

CNNC

3.1.0

CNNC

2024.03.5

CNNC

20240905

[ "PM7" ]

1,2-Dimethylhydrazine H=22.0 HR=C&P1970

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

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

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

[ 0.03060000017285347, -0.05180000141263008, 0.023099999874830246, 1.432800054550171, -0.3179999887943268, -0.21199999749660492, 1.7201000452041626, 0.3124000132083893, -0.9763000011444092, -0.25619998574256897, -0.6833999752998352, 0.7864999771118164, -0.7269999980926514, -0.40950000286102295, -1.2059999704360962, -1.8006000518798828, -0.29339998960494995, -0.9889000058174133, -0.4715000092983246, 0.2953000068664551, -2.013200044631958, -0.5425999760627747, -1.4313000440597534, -1.5705000162124634, 2.1888999938964844, 0.042899999767541885, 1.0176000595092773, 2.0034000873565674, 1.065000057220459, 1.3796000480651855, 1.931399941444397, -0.6607000231742859, 1.8264000415802002, 3.262700080871582, -0.07419999688863754, 0.8026999831199646 ]

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

92.048

null

C&P1970

kJ/mol

null

56.5886

kJ/mol

MOPAC_124/PM7_reference

1,2-Ethanedithiol

124

0

1

SCCS

3.1.0

SCCS

2024.03.5

C(CS)S

20240905

[ "PM7" ]

1,2-Ethanedithiol HR=WHSMC03 H=-2.3

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

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

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

[ 0, 0, 0, 1.5154999494552612, 0, 0, 2.089900016784668, 0, 1.756100058555603, -0.5741000175476074, -0.0019000000320374966, -1.7561999559402466, -0.41190001368522644, -0.8902999758720398, 0.5149999856948853, -0.4117000102996826, 0.8910999894142151, 0.5135999917984009, 1.9271999597549438, -0.890999972820282, -0.5138999819755554, 1.9270999431610107, 0.8903999924659729, -0.5149000287055969, 3.413300037384033, 0.00009999999747378752, 1.5515999794006348, -1.8975000381469727, -0.0015999999595806003, -1.5521999597549438 ]

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

-9.6232

null

WHSMC03

kJ/mol

null

-10.811456

kJ/mol

MOPAC_125/PM7_reference

1,2-Naphthalenediol

125

0

1

Oc1ccc2c(c1O)cccc2

3.1.0

Oc1ccc2ccccc2c1O

2024.03.5

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

20240905

[ "PM7" ]

1,2-Naphthalenediol H=-47.92 HR=NIST

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

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

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

[ -0.029500000178813934, 0.0019000000320374966, -0.0731000006198883, 1.3414000272750854, 0.009499999694526196, -0.07769999653100967, 2.0517001152038574, 1.236199975013733, -0.06350000202655792, 1.3743000030517578, 2.4270999431610107, -0.040800001472234726, -0.04830000177025795, 2.450700044631958, -0.03840000182390213, -0.7538999915122986, 1.2243000268936157, -0.05849999934434891, -2.1710000038146973, 1.2740000486373901, -0.05999999865889549, -2.8431999683380127, 2.484600067138672, -0.03519999980926514, -2.130500078201294, 3.7070000171661377, -0.011599999852478504, -0.7599999904632568, 3.6821000576019287, -0.015799999237060547, -4.195700168609619, 2.5905001163482666, -0.031199999153614044, -2.6965999603271484, 4.637599945068359, 0.005900000222027302, -0.5722000002861023, -0.9412000179290771, -0.07339999824762344, 1.9046000242233276, -0.9223999977111816, -0.09040000289678574, 3.139699935913086, 1.2132999897003174, -0.06809999793767929, 1.9115999937057495, 3.374300003051758, -0.024299999698996544, -2.964600086212158, 0.1632000058889389, -0.06599999964237213, -0.1923000067472458, 4.6118998527526855, -0.0015999999595806003, -2.446199893951416, -0.6532999873161316, -0.26829999685287476, -4.617499828338623, 1.6898000240325928, -0.05829999968409538 ]

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

-200.49728

null

NIST

kJ/mol

null

-192.848928

kJ/mol

MOPAC_126/PM7_reference

1,2-Propanediamine

126

0

1

NCC(N)C

3.1.0

CC(N)CN

2024.03.5

CC(CN)N

20240905

[ "PM7" ]

1,2-Propanediamine H=-12.81 HR=NIST

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

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

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

[ 0.0340999998152256, -0.03750000149011612, 0.027000000700354576, 1.4966000318527222, 0.12770000100135803, 0.15569999814033508, 1.9498000144958496, 1.5951999425888062, 0.1639000028371811, 1.9404000043869019, -0.573199987411499, 1.472000002861023, 1.5576000213623047, -1.9955999851226807, 1.5262000560760498, -0.4650999903678894, 0.39820000529289246, 0.7856000065803528, -0.31439998745918274, 0.3301999866962433, -0.8428999781608582, 1.9658000469207764, -0.3986000120639801, -0.7156999707221985, 1.5164999961853027, 2.1531999111175537, 1.0003000497817993, 3.0401999950408936, 1.6715999841690063, 0.24889999628067017, 1.6601999998092651, 2.1087000370025635, -0.7590000033378601, 3.041300058364868, -0.4932999908924103, 1.5891000032424927, 1.4891999959945679, -0.06539999693632126, 2.351599931716919, 0.5583000183105469, -2.0961999893188477, 1.394700050354004, 2.013200044631958, -2.5244998931884766, 0.7986000180244446 ]

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

-53.59704

null

NIST

kJ/mol

null

-47.203888

kJ/mol

MOPAC_127/PM7_reference

1,2-trans-Dimethyl cyclopentane

127

0

1

CC1CCCC1C

3.1.0

CC1CCCC1C

2024.03.5

CC1CCCC1C

20240905

[ "PM7" ]

1,2-trans-Dimethyl cyclopentane H=-32.67 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, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1 ]

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

[ -0.009200000204145908, -0.007199999876320362, -0.008700000122189522, 1.5311000347137451, 0.018300000578165054, 0.08489999920129776, 1.9404000043869019, 1.5018999576568604, 0.15199999511241913, 0.6811000108718872, 2.335200071334839, -0.1535000056028366, -0.3862999975681305, 1.344499945640564, -0.6621000170707703, -0.5134999752044678, -1.2015999555587769, -0.8136000037193298, -0.43650001287460327, -0.049300000071525574, 1.018399953842163, 1.9853999614715576, -0.4684999883174896, -0.7936999797821045, 1.8838000297546387, -0.5412999987602234, 0.9635000228881836, 2.7421000003814697, 1.7188999652862549, -0.571399986743927, 2.3452999591827393, 1.7552000284194946, 1.1448999643325806, 0.8837000131607056, 3.118799924850464, -0.8981000185012817, 0.33180001378059387, 2.854599952697754, 0.7540000081062317, -1.8013999462127686, 1.7896000146865845, -0.3025999963283539, -0.3019999861717224, 1.252500057220459, -1.7688000202178955, -0.15119999647140503, -1.176200032234192, -1.847499966621399, -1.6086000204086304, -1.2186000347137451, -0.8511999845504761, -0.181099995970726, -2.1466000080108643, -0.3709000051021576, -2.5471999645233154, 1.0865000486373901, -0.6912000179290771, -1.9456000328063965, 1.8532999753952026, 0.7817000150680542, -2.024199962615967, 2.77620005607605, -0.7240999937057495 ]

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

-136.69128

null

NIST

kJ/mol

null

-136.766592

kJ/mol

MOPAC_128/PM7_reference

1,3 Dioxan

128

0

1

C1CCOCO1

3.1.0

C1COCOC1

2024.03.5

C1COCOC1

20240905

[ "PM7" ]

1,3 Dioxan H=-80.88 HR=NIST

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

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

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

[ 0, 0, 0, 1.4158999919891357, 0, 0, 1.9494999647140503, 0, 1.4348000288009644, 1.288699984550476, 1.1497999429702759, 2.1975998878479004, -0.1200999990105629, 1.0831999778747559, 2.0662999153137207, -0.554099977016449, 1.0678000450134277, 0.7287999987602234, 1.781000018119812, 0.8644999861717224, -0.5817000269889832, 1.656599998474121, -0.9351000189781189, -0.5388000011444092, 3.048099994659424, 0.08009999990463257, 1.454200029373169, 1.6958999633789062, -0.9629999995231628, 1.9223999977111816, 1.6383999586105347, 2.138400077819824, 1.8514000177383423, 1.429900050163269, 1.06850004196167, 3.2911999225616455, -1.6311999559402466, 0.8277000188827515, 0.7918000221252441, -0.3269999921321869, 2.0292000770568848, 0.23839999735355377 ]

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

-338.40192

null

NIST

kJ/mol

null

-362.430632

kJ/mol

MOPAC_129/PM7_reference

1,3,5,7,9-pentaoxecane

129

0

1

O1COCOCOCOC1

3.1.0

C1OCOCOCOCO1

2024.03.5

C1OCOCOCOCO1

20240905

[ "PM7" ]

1,3,5,7,9-pentaoxecane H=-186.38 HR=NIST

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

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

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

[ 0, 0, 0, 1.3992999792099, 0, 0, 1.846500039100647, 0, 1.3385000228881836, 2.566499948501587, -1.0960999727249146, 1.8072999715805054, 1.7913999557495117, -2.273900032043457, 1.8335000276565552, 2.117000102996826, -3.287400007247925, 0.9244999885559082, 1.5911999940872192, -3.048099994659424, -0.349700003862381, 0.21310000121593475, -3.282399892807007, -0.5429999828338623, -0.49070000648498535, -2.0989999771118164, -0.75, -0.63919997215271, -1.2001999616622925, 0.3285999894142151, 1.6385999917984009, 1.0162999629974365, -0.37139999866485596, 1.8142999410629272, -0.8269000053405762, -0.5965999960899353, 2.708400011062622, -0.847000002861023, 2.8803000450134277, 3.5000998973846436, -1.226099967956543, 1.2365000247955322, 1.684499979019165, -4.190400123596191, 1.3945000171661377, 3.2040998935699463, -3.3559000492095947, 0.7351999878883362, -0.22619999945163727, -3.8712000846862793, 0.2777999937534332, 0.16429999470710754, -3.766200065612793, -1.5414999723434448, -1.7100000381469727, -0.9157999753952026, 0.3075000047683716, -0.2827000021934509, -1.6089999675750732, 1.2867000102996826 ]

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

-779.81392

null

NIST

kJ/mol

null

-833.172472

kJ/mol

MOPAC_130/PM7_reference

1,3,5,7-Tetraazaadamantane

130

0

1

C1N2CN3CN1CN(C2)C3

3.1.0

C1N2CN3CN1CN(C2)C3

2024.03.5

C1N2CN3CN1CN(C2)C3

20240905

[ "PM7" ]

1,3,5,7-Tetraazaadamantane H=47.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.49399995803833, 0, 0, 1.965999960899353, 0, 1.4175000190734863, 1.454800009727478, -1.1871999502182007, 2.1665000915527344, -0.038600001484155655, -1.1642999649047852, 2.125, -0.5490999817848206, -1.1872999668121338, 0.7213000059127808, -0.03840000182390213, -2.422499895095825, 0.05350000038743019, 1.965499997138977, -1.2578999996185303, -0.65420001745224, 1.9271999597549438, -2.4223999977111816, 1.4711999893188477, 1.4545999765396118, -2.469599962234497, 0.05480000004172325, -0.3702000081539154, 0, -1.0499999523162842, -0.3700999915599823, 0.9318000078201294, 0.48410001397132874, 1.6238000392913818, 0.9319999814033508, 1.9214999675750732, 3.079200029373169, -0.00039999998989515007, 1.437000036239624, -0.43779999017715454, -2.0432000160217285, 2.679500102996826, -0.4088999927043915, -0.24879999458789825, 2.6389999389648438, -0.41019999980926514, -2.4570000171661377, -0.9952999949455261, -0.43810001015663147, -3.319200038909912, 0.5787000060081482, 3.0785999298095703, -1.2755999565124512, -0.6635000109672546, 1.6224000453948975, -1.2754000425338745, -1.7130999565124512, 1.555400013923645, -3.3192999362945557, 2.016200065612793, 3.039799928665161, -2.4565999507904053, 1.4922000169754028 ]

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

199.1584

null

NIST

kJ/mol

null

131.41944

kJ/mol

MOPAC_131/PM7_reference

1,3,5,7-Tetramethyladamantane

131

0

1

CC12CC3(C)CC(C2)(CC(C1)(C3)C)C

3.1.0

CC12CC3(C)CC(C)(C1)CC(C)(C2)C3

2024.03.5

CC12CC3(C)CC(C)(C1)CC(C)(C2)C3

20240905

[ "PM7" ]

1,3,5,7-Tetramethyladamantane H=-68 HR=NIST

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

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

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

[ 0, 0, 0, 1.542099952697754, 0, 0, 2.050299882888794, 0, 1.4560999870300293, 1.5333000421524048, 1.2524000406265259, 2.1923999786376953, -0.008799999952316284, 1.247499942779541, 2.183500051498413, -0.5253000259399414, 1.2523000240325928, 0.7304999828338623, -0.3797000050544739, -0.023399999365210533, -1.035599946975708, 2.0506999492645264, 1.267699956893921, -0.7159000039100647, 2.059499979019165, -1.2479000091552734, -0.7283999919891357, 3.1531999111175537, -0.02319999970495701, 1.4736000299453735, 2.0418999195098877, 1.2477999925613403, 3.640500068664551, 2.0418999195098877, 2.515000104904175, 1.4673999547958374, -0.3946000039577484, 2.126800060272217, 2.7267000675201416, -2.0601000785827637, 1.2473000288009644, 0.7271999716758728, -0.008500000461935997, 2.514699935913086, 0.011099999770522118, 1.5334999561309814, 2.525099992752075, 0.011599999852478504, 1.714900016784668, 1.2711999416351318, -1.766700029373169, 3.153700113296509, 1.271399974822998, -0.7436000108718872, 1.6988999843597412, 3.4207000732421875, 1.9958000183105469, 3.1445999145507812, 2.5448999404907227, 1.485200047492981, -0.39489999413490295, 3.4205000400543213, 0.5084999799728394, -0.38839998841285706, 2.544100046157837, -1.0241999626159668, 2.0422000885009766, 3.7832999229431152, -0.7050999999046326, -0.3797000050544739, -0.9128999710083008, 0.4896000027656555, 1.7130999565124512, -0.9128000140190125, 1.9759000539779663, -0.38909998536109924, 0.3610999882221222, 2.7191998958587646, 3.153899908065796, -1.274899959564209, -0.7429999709129333, 1.712499976158142, -2.16510009765625, -0.24140000343322754, 1.7142000198364258, -1.2740000486373901, -1.7669999599456787, 3.1361000537872314, 1.2497999668121338, 3.6777000427246094, 1.694200038909912, 0.36160001158714294, 4.181399822235107, 1.6907999515533447, 2.1284000873565674, 4.1880998611450195, -2.461699962615967, 2.1277999877929688, 1.2390999794006348, -2.4560999870300293, 0.3610000014305115, 1.2337000370025635, -2.4556000232696533, 1.2490999698638916, -0.2937000095844269, 3.136399984359741, 3.818000078201294, -0.7192999720573425, 1.6888999938964844, 4.693600177764893, -0.20980000495910645, 1.6969000101089478, 3.8166000843048096, -1.743499994277954 ]

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

-284.512

null

NIST

kJ/mol

null

-247.563096

kJ/mol

MOPAC_132/PM7_reference

1,3,5,7-Tetroxane

132

0

1

O1COCOCOC1

3.1.0

C1OCOCOCO1

2024.03.5

C1OCOCOCO1

20240905

[ "PM7" ]

1,3,5,7-Tetroxane H=-148.24 HR=NIST

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

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

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

[ 0, 0, 0, 1.398800015449524, 0, 0, 2.0703001022338867, 0, 1.2267999649047852, 2.298099994659424, 1.291599988937378, 1.7130999565124512, 1.3121000528335571, 1.893399953842163, 2.501499891281128, 0.3666999936103821, 2.587899923324585, 1.740399956703186, -0.757099986076355, 1.8990999460220337, 1.2727999687194824, -0.5372999906539917, 1.2901999950408936, 0.03310000151395798, -0.41429999470710754, -0.6434999704360962, 0.7918000221252441, -0.23770000040531158, -0.3294000029563904, -1.035599946975708, 3.0920000076293945, -0.33219999074935913, 0.9398000240325928, 1.573799967765808, -0.6406999826431274, 1.9723999500274658, 1.8725999593734741, 2.7174999713897705, 2.995699882507324, 0.8431000113487244, 1.1789000034332275, 3.1960999965667725, -1.4521000385284424, 2.726799964904785, 1.0099999904632568, -1.1497000455856323, 1.1907000541687012, 2.0188000202178955 ]

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

-620.23616

null

NIST

kJ/mol

null

-650.348408

kJ/mol

MOPAC_133/PM7_reference

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione

133

0

1

O=c1[nH]c(=O)[nH]c(=O)[nH]1

3.1.0

O=c1[nH]c(=O)[nH]c(=O)[nH]1

2024.03.5

C1(=O)NC(=O)NC(=O)N1

20240905

[ "PM7" ]

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione H=-134.81 HR=NIST

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

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

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

[ 0, 0, 0, 1.4052000045776367, 0, 0, 2.196899890899658, 0, 1.1605000495910645, 1.493899941444397, -0.00009999999747378752, 2.3773999214172363, 0.09309999644756317, -0.00039999998989515007, 2.4821999073028564, -0.6098999977111816, -0.0003000000142492354, 1.2654999494552612, -0.6412000060081482, 0.00019999999494757503, -1.0214999914169312, 3.4019999504089355, 0, 1.1164000034332275, -0.47110000252723694, -0.0003000000142492354, 3.54830002784729, 2.040299892425537, -0.00009999999747378752, 3.2455999851226807, -1.6348999738693237, -0.0003000000142492354, 1.3036999702453613, 1.8833999633789062, 0.00009999999747378752, -0.9077000021934509 ]

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

-564.04504

null

NIST

kJ/mol

null

-550.225288

kJ/mol

MOPAC_134/PM7_reference

1,3,5-Triazine

134

0

1

C1=NC=[N]=C[N]1

3.1.0

C1=NC=[N+]=C[N-]1

2024.03.5

C1=[N]=C[N]C=N1

20240905

[ "PM7" ]

1,3,5-Triazine H=53.98 HR=NIST

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

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

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

[ 0, 0, 0, 1.354699969291687, 0, 0, 2.0957999229431152, 0, 1.1333999633789062, 1.4184000492095947, 0.00009999999747378752, 2.3064000606536865, 0.06639999896287918, 0.00039999998989515007, 2.3815999031066895, -0.6108999848365784, 0.0005000000237487257, 1.2085000276565552, 1.8783999681472778, -0.00009999999747378752, -0.97079998254776, 1.9975999593734741, -0.00009999999747378752, 3.2451999187469482, -1.7135000228881836, 0.0007999999797903001, 1.2396999597549438 ]

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

225.85232

null

NIST

kJ/mol

null

206.915536

kJ/mol

MOPAC_135/PM7_reference

1,3,5-Trichlorobenzene

135

0

1

Clc1cc(Cl)cc(c1)Cl

3.1.0

Clc1cc(Cl)cc(Cl)c1

2024.03.5

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

20240905

[ "PM7" ]

1,3,5-Trichlorobenzene H=-0.614 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, 2.0295000076293945, 0, 1.23580002784729, 1.3335000276565552, 0.0003000000142492354, 2.440500020980835, -0.05570000037550926, 0.0005000000237487257, 2.375200033187866, -0.7511000037193298, 0.00009999999747378752, 1.1705000400543213, -0.8172000050544739, -0.00009999999747378752, -1.49399995803833, 3.731800079345703, -0.00009999999747378752, 1.2766000032424927, -0.9417999982833862, 0.0010000000474974513, 3.8294999599456787, 1.958299994468689, -0.00009999999747378752, -0.933899998664856, 1.8580000400543213, 0.0003000000142492354, 3.399199962615967, -1.843400001525879, 0.00009999999747378752, 1.1446000337600708 ]

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

-2.568976

null

NIST

kJ/mol

null

-13.777912

kJ/mol

MOPAC_136/PM7_reference

1,3,5-Tricyanobenzene

136

0

1

N#Cc1cc(C#N)cc(c1)C#N

3.1.0

N#Cc1cc(C#N)cc(C#N)c1

2024.03.5

C1=C(C=C(C=C1C#N)C#N)C#N

20240905

[ "PM7" ]

1,3,5-Tricyanobenzene H=121.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.398300051689148, 0, 0, 2.083899974822998, 0, 1.218999981880188, 1.3844000101089478, -0.0003000000142492354, 2.4298999309539795, -0.014000000432133675, -0.0003000000142492354, 2.414299964904785, -0.7127000093460083, 0, 1.2031999826431274, -0.7037000060081482, 0.0003000000142492354, -1.23580002784729, -1.2752000093460083, 0.0006000000284984708, -2.241499900817871, 3.50600004196167, 0.00019999999494757503, 1.226699948310852, 4.662799835205078, 0.00039999998989515007, 1.232300043106079, -0.7328000068664551, -0.0007999999797903001, 3.6414999961853027, -1.3184000253677368, -0.0013000000035390258, 4.638999938964844, 1.951200008392334, 0.00019999999494757503, -0.9448000192642212, 1.9258999824523926, -0.0005000000237487257, 3.3812999725341797, -1.8073999881744385, 0.00019999999494757503, 1.1965999603271484 ]

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

509.6112

null

NIST

kJ/mol

null

505.456488

kJ/mol

MOPAC_137/PM7_reference

1,3,5-Trimethyl cyclohexane

137

0

1

CC1CC(C)CC(C1)C

3.1.0

CC1CC(C)CC(C)C1

2024.03.5

CC1CC(C)CC(C)C1

20240905

[ "PM7" ]

1,3,5-Trimethyl cyclohexane H=-51.48 HR=NIST

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

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

[ 0, 0, 0, 1.5384000539779663, 0, 0, 2.063800096511841, 0, 1.4460999965667725, 1.5318000316619873, 1.2242000102996826, 2.2111001014709473, -0.0066999997943639755, 1.2229000329971313, 2.2030999660491943, -0.5360000133514404, 1.2267999649047852, 0.7587000131607056, 2.0657999515533447, -1.2259000539779663, -0.7534999847412109, 2.0522000789642334, 1.2120000123977661, 3.6526999473571777, -2.068700075149536, 1.220900058746338, 0.7580000162124634, -0.37950000166893005, -0.00009999999747378752, -1.0367000102996826, -0.3790999948978424, -0.9276000261306763, 0.4650000035762787, 1.8990999460220337, 0.9222000241279602, -0.51419997215271, 3.1677000522613525, 0.0013000000035390258, 1.448699951171875, 1.7573000192642212, -0.929099977016449, 1.9592000246047974, 1.8935999870300293, 2.150700092315674, 1.7051000595092773, -0.3894999921321869, 2.1024999618530273, 2.749500036239624, -0.3871999979019165, 0.33730000257492065, 2.742799997329712, -0.17919999361038208, 2.1510000228881836, 0.2451999932527542, 3.160599946975708, -1.2338999509811401, -0.7815999984741211, 1.7403000593185425, -2.1582999229431152, -0.2800000011920929, 1.7091000080108643, -1.239400029182434, -1.7888000011444092, 1.7146999835968018, 0.3212999999523163, 4.193399906158447, 1.70169997215271, 2.088099956512451, 4.208399772644043, 3.146899938583374, 1.2200000286102295, 3.679800033569336, -2.4651999473571777, 1.2421000003814697, -0.26260000467300415, -2.4667999744415283, 0.3264000117778778, 1.2488000392913818, -2.4693000316619873, 2.0929999351501465, 1.285599946975708 ]

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

-215.39232

null

NIST

kJ/mol

null

-195.451376

kJ/mol

MOPAC_138/PM7_reference

1,3,5-Trimethyl-s-triazine-2,4,6-trione

138

0

1

O=c1n(C)c(=O)n(c(=O)n1C)C

3.1.0

Cn1c(=O)n(C)c(=O)n(C)c1=O

2024.03.5

CN1C(=O)N(C)C(=O)N(C)C1=O

20240905

[ "PM7" ]

1,3,5-Trimethyl-s-triazine-2,4,6-trione H=-141.1 HR=NIST

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

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

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

[ 0, 0, 0, 1.4031000137329102, 0, 0, 2.20169997215271, 0, 1.156599998474121, 1.4990999698638916, -0.00019999999494757503, 2.371299982070923, 0.09839999675750732, 0.0007999999797903001, 2.484800100326538, -0.6028000116348267, 0.003000000026077032, 1.2694000005722046, -0.6534000039100647, 0.0005000000237487257, -1.0169999599456787, -2.0745999813079834, 0.00430000014603138, 1.301300048828125, 3.4091999530792236, -0.00009999999747378752, 1.0999000072479248, 2.110100030899048, 0.0019000000320374966, -1.2913000583648682, -0.4562000036239624, 0.00019999999494757503, 3.558799982070923, 2.263400077819824, -0.0010999999940395355, 3.6296000480651855, -2.4677999019622803, -0.890999972820282, 0.784500002861023, -2.4658000469207764, 0.902400016784668, 0.7876999974250793, -2.444999933242798, 0.003100000089034438, 2.3441998958587646, 2.7458999156951904, 0.902899980545044, -1.3761999607086182, 2.7585999965667725, -0.890500009059906, -1.3717999458312988, 1.3913999795913696, -0.00559999980032444, -2.1328999996185303, 2.013000011444092, -0.8977000117301941, 4.226900100708008, 2.0146000385284424, 0.8959000110626221, 4.227099895477295, 3.3517000675201416, -0.0019000000320374966, 3.4284000396728516 ]

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

-590.3624

null

NIST

kJ/mol

null

-555.124752

kJ/mol

MOPAC_139/PM7_reference

1,3,5-Trimethylbenzene chromium tricarbonyl

139

0

1

[O][C][Cr]12([C][O])([C][O])C3(C)[CH]C2([CH]C1([CH]3)C)C

3.1.0

CC12[CH-]C3(C)[CH-]C(C)([CH-]1)[Cr]23([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

CC12[CH]C3(C)[CH]C(C)([CH]1)[Cr]23([C][O])([C][O])[C][O]

20240905

[ "PULAY", "PM7" ]

1,3,5-Trimethylbenzene chromium tricarbonyl H=-111.4 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 ]

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

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

[ 1.8113000392913818, 0, 0, 3.2499001026153564, 1.2079999446868896, 0, 2.947499990463257, -1.2009999752044678, 0.8912000060081482, 2.512700080871582, -0.6791999936103821, -1.6047999858856201, 4.117199897766113, 1.99590003490448, 0.016300000250339508, 3.61929988861084, -1.9603999853134155, 1.4788999557495117, 2.9040000438690186, -1.0997999906539917, -2.6261000633239746, -0.11640000343322754, 1.3143999576568604, -0.6669999957084656, -0.43160000443458557, -0.049400001764297485, -0.8888999819755554, -0.40299999713897705, -0.9713000059127808, 0.18569999933242798, -0.019500000402331352, -0.5336999893188477, 1.4782999753952026, 0.29760000109672546, 0.8277000188827515, 1.7044999599456787, 0.2678999900817871, 1.746500015258789, 0.6255999803543091, -0.9452000260353088, -0.4779999852180481, -2.223400115966797, -0.10580000281333923, -1.4801000356674194, 2.629499912261963, 0.49480000138282776, 3.1982998847961426, 0.8881000280380249, -0.23810000717639923, 2.037400007247925, -1.47160005569458, -0.7429999709129333, -1.9944000244140625, 0.03660000115633011, 0.4973999857902527, 1.18149995803833, 2.714400053024292, -0.8708999752998352, -1.5640000104904175, -2.380500078201294, -0.412200003862381, 0.004699999932199717, -3.05649995803833, -2.0102999210357666, -0.21089999377727509, -2.326200008392334, 0.47290000319480896, -1.1440000534057617, 3.5023999214172363, 0.2524000108242035, -2.489000082015991, 2.374799966812134, -1.152899980545044, -1.5850000381469727, 2.959399938583374, -0.42559999227523804, 3.663800001144409, 1.2789000272750854, 0.776199996471405, 3.7562999725341797, -0.017000000923871994, 1.284500002861023, 3.3750998973846436, 1.6339999437332153 ]

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

-466.0976

null

NIST

kJ/mol

null

-464.478392

kJ/mol

MOPAC_140/PM7_reference

1,3,5-Trimethylbenzene tungsten tricarbonyl

140

0

1

[O][C][W]1([C][O])([C][O])C2C(=CC1(C)C=C2C)C

3.1.0

CC1=CC2(C)C=C(C)C1[W]2([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

CC1=CC2(C)C=C(C)C1[W]2([C][O])([C][O])[C][O]

20240905

[ "SHIFT=20", "PULAY", "PM7" ]

1,3,5-Trimethylbenzene tungsten tricarbonyl H=-87.5 HR=NIST

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

[ 74, 6, 6, 6, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 1.9182000160217285, 0, 0, 3.411099910736084, 1.466599941253662, 0, 2.9584999084472656, -0.7078999876976013, 1.634600043296814, 2.8269999027252197, -0.6504999995231628, -1.7288999557495117, 4.1894001960754395, 2.3136000633239746, -0.00419999985024333, 3.526700019836426, -1.1035000085830688, 2.5529000759124756, 3.3213000297546387, -1.0146000385284424, -2.7016000747680664, -0.27790001034736633, 0.8037999868392944, 1.2645000219345093, 0.3321000039577484, 1.3811999559402466, 0.004399999976158142, -0.3506999909877777, 0.753000020980835, -1.1919000148773193, -0.44780001044273376, -0.6022999882698059, -1.152999997138977, 0.18080000579357147, -1.2367000579833984, 0.06319999694824219, -0.3743000030517578, -0.5523999929428101, 1.2891000509262085, 0.5130000114440918, 2.868299961090088, -0.03240000084042549, -1.1062999963760376, -1.4437999725341797, -2.1751999855041504, -0.9692999720573425, -1.3495999574661255, 2.38319993019104, -0.6164000034332275, 1.4682999849319458, 2.0355000495910645, -0.7342000007629395, 1.385200023651123, -1.9681999683380127, 0.21220000088214874, -2.3192999362945557, 0.08429999649524689, 0.9804999828338623, 3.202399969100952, -0.96670001745224, 1.1273000240325928, 3.2309000492095947, 0.800599992275238, -0.4528999924659729, 3.3875999450683594, 0.039000000804662704, -0.5806999802589417, -2.3947999477386475, -2.3359999656677246, -1.1891000270843506, -0.9431999921798706, -3.1496999263763428, -2.1322999000549316, -1.698799967765808, -1.8589999675750732, -2.0272998809814453, -1.5729000568389893, 2.163599967956543, -0.9484999775886536, -0.8263999819755554, 3.349299907684326, -0.46549999713897705, -2.3159000873565674, 2.5201001167297363 ]

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

-366.1

null

NIST

kJ/mol

null

-430.048256

kJ/mol

MOPAC_141/PM7_reference

1,3,5-Trioxane

141

0

1

O1COCOC1

3.1.0

C1OCOCO1

2024.03.5

C1OCOCO1

20240905

[ "PM7" ]

1,3,5-Trioxane H=-111.32 HR=NIST

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

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

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

[ -0.0066999997943639755, -0.05570000037550926, -0.04529999941587448, 1.4021999835968018, 0.006300000008195639, 0.013399999588727951, 1.8587000370025635, 1.3360999822616577, 0.04050000011920929, 1.48580002784729, 2.0710999965667725, -1.1047999858856201, 0.2766000032424927, 1.6022000312805176, -1.659999966621399, -0.5914999842643738, 1.0475000143051147, -0.7034000158309937, 1.8068000078201294, -0.5367000102996826, -0.8579000234603882, 1.6776000261306763, -0.4088999927043915, 0.9997000098228455, 2.2298998832702637, 1.9362000226974487, -1.9083000421524048, 1.3691999912261963, 3.108299970626831, -0.7447999715805054, -0.8686000108718872, 1.7937999963760376, 0.06040000170469284, -1.430299997329712, 0.633899986743927, -1.291100025177002 ]

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

-465.76288

null

NIST

kJ/mol

null

-495.766344

kJ/mol

MOPAC_142/PM7_reference

1,3,5-Tri-tert-butyl pentalene

142

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

1,3,5-Tri-tert-butyl pentalene H=3.4 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 ]

[ 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", "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, 1.5055999755859375, 0, 0, -0.4056999981403351, 0, -1.4122999906539917, 0.7279999852180481, 0.0005000000237487257, -2.161400079727173, 1.936900019645691, 0.0005000000237487257, -1.2802000045776367, 1.8980000019073486, -0.0012000000569969416, 1.4031000137329102, 0.7667999863624573, -0.002199999988079071, 2.1619999408721924, -0.43470001220703125, -0.001500000013038516, 1.2740999460220337, -1.8320000171661377, -0.0005000000237487257, -1.853600025177002, -2.517699956893921, -1.263200044631958, -1.3009999990463257, -2.5201001167297363, 1.2594000101089478, -1.2971999645233154, -1.9398000240325928, 0.0017000000225380063, -3.387399911880493, 3.3203001022338867, -0.0019000000320374966, -1.8408000469207764, 3.503700017929077, -1.2726999521255493, -2.690200090408325, 3.499799966812134, 1.2522000074386597, -2.71560001373291, 4.3734002113342285, 0.011300000362098217, -0.7215999960899353, 0.6383000016212463, -0.005900000222027302, 3.6496999263763428, -0.13580000400543213, 1.2510000467300415, 4.088900089263916, -0.1274999976158142, -1.270799994468689, 4.081099987030029, 2.0201001167297363, -0.0032999999821186066, 4.326200008392334, 0.8118000030517578, 0.000699999975040555, -3.2276999950408936, 2.916599988937378, -0.0013000000035390258, 1.732200026512146, -1.4350999593734741, -0.0026000000070780516, 1.6546000242233276, -2.0241000652313232, -2.1712000370025635, -1.6651999950408936, -2.482599973678589, -1.2904000282287598, -0.20630000531673431, -3.5680999755859375, -1.3078999519348145, -1.6030999422073364, -2.0283000469207764, 2.169300079345703, -1.6591999530792236, -2.484800100326538, 1.2836999893188477, -0.20250000059604645, -3.5706000328063965, 1.3028000593185425, -1.5988999605178833, -1.462399959564209, 0.8878999948501587, -3.8192999362945557, -1.4620000123977661, -0.8830999732017517, -3.8215999603271484, -2.9863998889923096, 0.0015999999595806003, -3.7086000442504883, 2.795300006866455, -1.306399941444397, -3.5244998931884766, 3.3447000980377197, -2.174499988555908, -2.0878000259399414, 4.513400077819824, -1.3244999647140503, -3.1089999675750732, 2.8073999881744385, 1.2554999589920044, -3.563800096511841, 3.3160998821258545, 2.1647000312805176, -2.136699914932251, 4.51609992980957, 1.3106000423431396, -3.1171000003814697, 4.275100231170654, -0.8683000206947327, -0.07530000060796738, 4.269199848175049, 0.9014999866485596, -0.09080000221729279, 5.388199806213379, 0.010999999940395355, -1.13100004196167, 0.3734999895095825, 2.161799907684326, 3.7541000843048096, -1.1473000049591064, 1.2681000232696533, 3.671299934387207, -0.22589999437332153, 1.299399971961975, 5.178100109100342, 0.3790000081062317, -2.175800085067749, 3.726900100708008, -1.1440000534057617, -1.28410005569458, 3.67549991607666, -0.20440000295639038, -1.3346999883651733, 5.170400142669678, 2.5996999740600586, 0.8819000124931335, 4.0432000160217285, 2.600800037384033, -0.8891000151634216, 4.046999931335449, 1.926200032234192, -0.0013000000035390258, 5.4166998863220215 ]

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

14.2256

null

NIST

kJ/mol

null

50.467408

kJ/mol

MOPAC_143/PM7_reference

1,3-Benzodithiole-2-thione

143

0

1

S=c1sc2c(s1)cccc2

3.1.0

S=c1sc2ccccc2s1

2024.03.5

C1=CC2=C(C=C1)SC(=S)S2

20240905

[ "PM7" ]

1,3-Benzodithiole-2-thione H=57.84 HR=NIST

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

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

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

[ 0, 0, 0, 1.3940999507904053, 0, 0, 2.1041998863220215, 0, 1.2026000022888184, 1.4316999912261963, -0.00039999998989515007, 2.4237000942230225, 0.040699999779462814, -0.000699999975040555, 2.4219000339508057, -0.6699000000953674, -0.00019999999494757503, 1.218999981880188, -2.4286000728607178, -0.0005000000237487257, 1.3494999408721924, -2.5234999656677246, -0.0013000000035390258, 3.124799966812134, -0.9229000210762024, -0.0010999999940395355, 3.898900032043457, -3.895400047302246, -0.002400000113993883, 3.934799909591675, -0.5428000092506409, 0.0003000000142492354, -0.945900022983551, 1.9337999820709229, 0.00019999999494757503, -0.9469000101089478, 3.1940999031066895, 0.00019999999494757503, 1.1861000061035156, 1.9981000423431396, -0.0005000000237487257, 3.3557000160217285 ]

[ 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, 9, 1, 6, 7, 1, 7, 8, 1, 8, 9, 1, 8, 10, 2 ]

242.00256

null

NIST

kJ/mol

null

247.182352

kJ/mol

MOPAC_144/PM7_reference

1,3-Butadiene

144

0

1

C=CC=C

3.1.0

C=CC=C

2024.03.5

C=CC=C

20240905

[ "SYMMETRY", "PM7" ]

1,3-Butadiene I=9.08 HR=C&P1970 H=26.01,0.19 IR=TBBB1970

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

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

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

[ 0, 0, 0, 1.3361999988555908, 0, 0, 2.124500036239624, 0, 1.229099988937378, 3.460700035095215, 0, 1.229099988937378, 4.053500175476074, 0, 2.1308999061584473, 4.06279993057251, 0, 0.33379998803138733, 1.9041999578475952, 0, -0.9327999949455261, -0.5927000045776367, 0, -0.9017999768257141, -0.6021000146865845, 0, 0.8952999711036682, 1.5565999746322632, 0, 2.161900043487549 ]

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

108.82584

0.79496

C&P1970

kJ/mol

9.08

null

TBBB1970

eV

null

113.675096

kJ/mol

MOPAC_145/PM7_reference

1,3-cis-Dimethyl cyclopentane

145

0

1

CC1CCC(C1)C

3.1.0

CC1CCC(C)C1

2024.03.5

CC1CCC(C)C1

20240905

[ "PM7" ]

1,3-cis-Dimethyl cyclopentane H=-31.93 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, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5463999509811401, 0, 0, 1.9967000484466553, 0, 1.4730000495910645, 0.7132999897003174, -0.019999999552965164, 2.3350000381469727, -0.40560001134872437, 0.48890000581741333, 1.4048000574111938, -0.5770999789237976, 0.8845999836921692, -1.1023999452590942, -0.36500000953674316, -1.0427000522613525, -0.14079999923706055, 1.9393999576568604, 0.8866999745368958, -0.5232999920845032, 1.938599944114685, -0.8734999895095825, -0.5418000221252441, 2.6022000312805176, 0.8946999907493591, 1.6908999681472778, 2.636199951171875, -0.8658000230789185, 1.7003999948501587, 0.8486999869346619, 0.8364999890327454, 3.591599941253662, 0.49000000953674316, -1.070099949836731, 2.6314001083374023, -1.3930000066757202, 0.11079999804496765, 1.701799988746643, -0.4691999852657318, 1.5891000032424927, 1.4330999851226807, -0.2475000023841858, 1.9246000051498413, -0.9998999834060669, -1.6723999977111816, 0.8835999965667725, -1.0777000188827515, -0.2676999866962433, 0.5364999771118164, -2.093899965286255, 1.0637999773025513, 1.882599949836731, 3.346400022506714, -0.07410000264644623, 0.8210999965667725, 4.1819000244140625, 1.65910005569458, 0.47440001368522644, 4.233500003814697 ]

[ 1, 6, 1, 1, 7, 1, 1, 2, 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, 13, 1, 4, 12, 1, 5, 15, 1, 5, 14, 1, 6, 18, 1, 6, 17, 1, 6, 16, 1, 12, 19, 1, 12, 20, 1, 12, 21, 1 ]

-133.59512

null

NIST

kJ/mol

null

-136.519736

kJ/mol

MOPAC_146/PM7_reference

1,3-Cyclohexadiene

146

0

1

C1CC=CC=C1

3.1.0

C1=CCCC=C1

2024.03.5

C1CC=CC=C1

20240905

[ "SYMMETRY", "PM7" ]

1,3-Cyclohexadiene H=25.4 HR=C&P1970

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

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

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

[ -0.0044999998062849045, -0.010900000110268593, 0.014299999922513962, 1.4515000581741333, -0.01080000028014183, 0.03579999879002571, 2.133699893951416, 1.1382999420166016, -0.08370000123977661, -0.6870999932289124, 1.138100028038025, 0.13500000536441803, 1.434399962425232, 2.4484000205993652, -0.26919999718666077, 0.012000000104308128, 2.4477999210357666, 0.32170000672340393, -0.498199999332428, -0.9713000059127808, -0.10300000011920929, 1.945099949836731, -0.9713000059127808, 0.1517000049352646, 3.2184998989105225, 1.176900029182434, -0.08129999786615372, 1.3868000507354736, 2.6714000701904297, -1.3581000566482544, 2.022599935531616, 3.272900104522705, 0.17870000004768372, -0.5766000151634216, 3.2725000381469727, -0.1257999986410141, 0.05979999899864197, 2.6705000400543213, 1.4111000299453735, -1.7718000411987305, 1.1761000156402588, 0.1339000016450882 ]

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

106.2736

null

C&P1970

kJ/mol

null

84.571192

kJ/mol

MOPAC_147/PM7_reference

1,3-Cyclohexanedione

147

0

1

O=C1CCCC(=O)C1

3.1.0

O=C1CCCC(=O)C1

2024.03.5

C1CC(=O)CC(=O)C1

20240905

[ "PM7" ]

1,3-Cyclohexanedione H=-80.21 HR=NIST

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

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

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

[ 0, 0, 0, 1.5261000394821167, 0, 0, 2.057300090789795, 0, 1.4306999444961548, 1.5221999883651733, 1.1535999774932861, 2.2367000579833984, 0.33169999718666077, 1.9134000539779663, 1.7173999547958374, -0.5706999897956848, 1.1512999534606934, 0.7842000126838684, -1.7276999950408936, 1.4680999517440796, 0.6658999919891357, 3.1679000854492188, 0.025100000202655792, 1.4408999681472778, -0.39579999446868896, 0.027699999511241913, -1.0378999710083008, -0.39590001106262207, -0.949400007724762, 0.4221999943256378, 1.9112999439239502, 0.8788999915122986, -0.5547000169754028, 1.9083000421524048, -0.8830999732017517, -0.5496000051498413, 2.038300037384033, 1.472499966621399, 3.2783000469207764, 0.6855000257492065, 2.8389999866485596, 1.205199956893921, -0.2653000056743622, 2.3071000576019287, 2.5768001079559326, 1.7968000173568726, -0.9480999708175659, 1.9495999813079834 ]

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

-335.59864

null

NIST

kJ/mol

null

-375.944952

kJ/mol

MOPAC_148/PM7_reference

1,3-Diazine

148

0

1

c1ccncn1

3.1.0

c1cncnc1

2024.03.5

C1=CN=CN=C1

20240905

[ "GEO-OK", "PM7" ]

1,3-Diazine H=47.0 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.4009000062942505, 0, 0, 2.106100082397461, 0, 1.1477999687194824, 1.4151999950408936, -0.00019999999494757503, 2.311199903488159, 0.06530000269412994, -0.0003000000142492354, 2.3973000049591064, -0.6367999911308289, -0.00009999999747378752, 1.247499942779541, 1.9916000366210938, -0.00019999999494757503, 3.25, -1.7295000553131104, -0.0003000000142492354, 1.3487000465393066, -0.5659999847412109, 0.0003000000142492354, -0.9243000149726868, 1.9869999885559082, 0, -0.9277999997138977 ]

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

196.648

null

C&P1970

kJ/mol

null

168.213536

kJ/mol

MOPAC_149/PM7_reference

1,3-Dichloro-1,1,3,3-tetranitropropane

149

0

1

ClC(N(=O)=O)(N(=O)=O)CC(N(=O)=O)(N(=O)=O)Cl

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

1,3-Dichloro-1,1,3,3-tetranitropropane H=-17.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.520900011062622, 0, 0, 2.219599962234497, 0, 1.3533999919891357, -0.5577999949455261, -0.49959999322891235, -1.5990999937057495, 1.2544000148773193, 0.7502999901771545, 2.603600025177002, -0.5920000076293945, 1.4014999866485596, 0.22830000519752502, -0.5954999923706055, -1.0113999843597412, 0.987500011920929, 3.549999952316284, 0.7771000266075134, 1.3034000396728516, 2.5894999504089355, -1.4423999786376953, 1.7766000032424927, 2.2144999504089355, -1.8280999660491943, 2.852099895477295, 3.240999937057495, -2.0487000942230225, 0.9532999992370605, 3.7627999782562256, 1.4306999444961548, 0.3077000081539154, 4.2631001472473145, 0.6722000241279602, 2.2727999687194824, 0.019200000911951065, -2.0552000999450684, 1.0637999773025513, -1.5946999788284302, -0.7059999704360962, 1.5852999687194824, -1.792799949645996, 1.4912999868392944, 0.27880001068115234, 0.2134999930858612, 2.3059000968933105, 0.2928999960422516, 1.8769999742507935, 0.8878999948501587, -0.6104000210762024, 1.9041999578475952, -0.8733999729156494, -0.6055999994277954 ]

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

-73.6384

null

NIST

kJ/mol

null

-59.145024

kJ/mol

MOPAC_150/PM7_reference

1,3-Dichlorobenzene

150

0

1

Clc1cccc(c1)Cl

3.1.0

Clc1cccc(Cl)c1

2024.03.5

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

20240905

[ "PM7" ]

1,3-Dichlorobenzene H=6.72 HR=NIST

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

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

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

[ 0, 0, 0, 1.3899999856948853, 0, 0, 2.060800075531006, 0, 1.2230000495910645, 1.3458000421524048, -0.00019999999494757503, 2.420599937438965, -0.04340000078082085, -0.000699999975040555, 2.36680006980896, -0.7501999735832214, 0.0005000000237487257, 1.170300006866455, -0.8248000144958496, 0, -1.4947999715805054, -0.9233999848365784, -0.0005000000237487257, 3.8303000926971436, 1.9496999979019165, -0.00039999998989515007, -0.9362000226974487, 3.151400089263916, -0.00009999999747378752, 1.242300033569336, 1.8698999881744385, -0.00009999999747378752, 3.376800060272217, -1.841599941253662, 0.00039999998989515007, 1.1484999656677246 ]

[ 1, 7, 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, 8, 1, 6, 12, 1 ]

28.11648

null

NIST

kJ/mol

null

18.443072

kJ/mol

MOPAC_151/PM7_reference

1,3-Diethoxypropane

151

0

1

CCOCCCOCC

3.1.0

CCOCCCOCC

2024.03.5

CCOCCCOCC

20240905

[ "PM7" ]

1,3-Diethoxypropane H=-104.3 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 ]

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

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

[ 0, 0, 0, 1.524999976158142, 0, 0, 1.868399977684021, 0, 1.381500005722046, 3.2720999717712402, -0.006599999964237213, 1.6017999649047852, 3.4061999320983887, 0.050200000405311584, 3.124300003051758, 4.878399848937988, -0.009800000116229057, 3.5320000648498535, 4.8414998054504395, 0.10849999636411667, 4.948299884796143, 6.1305999755859375, 0.026900000870227814, 5.5447001457214355, 5.862599849700928, 0.19509999454021454, 7.036300182342529, -0.39169999957084656, 0.890999972820282, 0.5080000162124634, 1.9383000135421753, -0.9025999903678894, -0.4830000102519989, 1.9393999576568604, 0.9016000032424927, -0.48330000042915344, 3.705699920654297, -0.9315999746322632, 1.1825000047683716, 3.731800079345703, 0.8709999918937683, 1.114400029182434, 2.8385000228881836, -0.7789000272750854, 3.592400074005127, 2.9323999881744385, 0.9714999794960022, 3.519399881362915, 5.34689998626709, -0.9688000082969666, 3.2499001026153564, 5.46120023727417, 0.8270000219345093, 3.1092000007629395, 6.582499980926514, -0.9538000226020813, 5.3140997886657715, 6.774099826812744, 0.8314999938011169, 5.147799968719482, 6.788400173187256, 0.15549999475479126, 7.616799831390381, -0.3910999894142151, -0.8709999918937683, 0.5422999858856201, -0.4007999897003174, -0.01979999989271164, -1.017199993133545, 5.368500232696533, 1.1543999910354614, 7.2393999099731445, 5.189799785614014, -0.5906999707221985, 7.404399871826172 ]

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

-436.3912

null

NIST

kJ/mol

null

-435.0314

kJ/mol

MOPAC_152/PM7_reference

1,3-Difluorobenzene

152

0

1

Fc1cccc(c1)F

3.1.0

Fc1cccc(F)c1

2024.03.5

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

20240905

[ "PM7" ]

1,3-Difluorobenzene H=-73.9 HR=G3-99

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

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

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

[ 0, 0, 0, 1.3940000534057617, 0, 0, 2.1575000286102295, 0, 1.1677000522613525, 1.4921000003814697, 0.00019999999494757503, 2.3931000232696533, 0.09929999709129333, 0.00039999998989515007, 2.450900077819824, -0.6137999892234802, 0.00039999998989515007, 1.2516000270843506, -1.9357000589370728, 0.000699999975040555, 1.3020999431610107, 2.0201001167297363, 0, -1.1656999588012695, -0.5764999985694885, -0.00009999999747378752, -0.9236999750137329, 3.2451000213623047, -0.00019999999494757503, 1.1279000043869019, 2.0701000690460205, 0.00009999999747378752, 3.319200038909912, -0.4163999855518341, 0.000699999975040555, 3.40939998626709 ]

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

-309.1976

null

G3-99

kJ/mol

null

-299.0514

kJ/mol

MOPAC_153/PM7_reference

1,3-Dihydro isobenzofuran

153

0

1

O1Cc2c(C1)cccc2

3.1.0

c1ccc2c(c1)COC2

2024.03.5

C1C2=C(CO1)C=CC=C2

20240905

[ "PM7" ]

1,3-Dihydro isobenzofuran H=-7.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.4086999893188477, 0, 0, 2.1194000244140625, 0, 1.1826000213623047, 1.3996000289916992, -0.0006000000284984708, 2.386199951171875, 0.008500000461935997, -0.0008999999845400453, 2.386199951171875, -0.7109000086784363, -0.00039999998989515007, 1.1823999881744385, -0.47290000319480896, 0.00019999999494757503, -1.417799949645996, 0.7039999961853027, 0.00009999999747378752, -2.240799903869629, 3.205699920654297, 0.0005000000237487257, 1.1901999711990356, 1.941100001335144, -0.0007999999797903001, 3.330699920654297, -0.5332000255584717, -0.001500000013038516, 3.3304998874664307, -1.7971999645233154, -0.00039999998989515007, 1.1894999742507935, 1.8809000253677368, 0.0006000000284984708, -1.4180999994277954, 2.4460999965667725, 0.9067000150680542, -1.6988999843597412, 2.447499990463257, -0.9042999744415283, -1.6994999647140503, -1.0379999876022339, -0.9057000279426575, -1.6993000507354736, -1.0383000373840332, 0.9057999849319458, -1.6993999481201172 ]

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

-30.1248

null

NIST

kJ/mol

null

-51.0448

kJ/mol

MOPAC_154/PM7_reference

1,3-Diiodopropane

154

0

1

ICCCI

3.1.0

ICCCI

2024.03.5

C(CI)CI

20240905

[ "PM7" ]

1,3-Diiodopropane H=10.8 HR=NIST

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

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

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

[ 0, 0, 0, 2.164400100708008, 0, 0, 2.742500066757202, 0, 1.4133000373840332, 4.2642998695373535, 0.0008999999845400453, 1.3071000576019287, 5.2170000076293945, -0.0005000000237487257, 3.25219988822937, 2.47379994392395, 0.8935999870300293, -0.565500020980835, 2.4739999771118164, -0.8934000134468079, -0.5658000111579895, 2.385999917984009, -0.8844000101089478, 1.9829000234603882, 2.385699987411499, 0.8842999935150146, 1.9829000234603882, 4.635700225830078, 0.8956999778747559, 0.7825000286102295, 4.636899948120117, -0.8920999765396118, 0.7802000045776367 ]

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

45.1872

null

NIST

kJ/mol

null

45.400584

kJ/mol

MOPAC_155/PM7_reference

1,3-dimethyl-2-nitroso-benzene

155

0

1

O=Nc1c(C)cccc1C

3.1.0

Cc1cccc(C)c1N=O

2024.03.5

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

20240905

[ "PM7" ]

1,3-dimethyl-2-nitroso-benzene H=33.4 HR=NIST

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

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

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

[ 0, 0, 0, 1.3944000005722046, 0, 0, 2.09689998626709, 0, 1.2032999992370605, 1.4178999662399292, 0.0005000000237487257, 2.4172000885009766, 0.020800000056624413, 0.0008999999845400453, 2.443700075149536, -0.6919999718666077, 0.0008999999845400453, 1.2308000326156616, -2.1182000637054443, -0.011800000444054604, 1.1198999881744385, -2.776400089263916, 0.04450000077486038, 2.1108999252319336, -0.7396000027656555, 0.00419999985024333, -1.2920000553131104, 1.9378000497817993, 0.00009999999747378752, -0.9422000050544739, 3.1879000663757324, 0, 1.1921000480651855, 1.9780999422073364, 0.000699999975040555, 3.3499999046325684, -0.6812999844551086, 0.002099999925121665, 3.7539000511169434, -1.445099949836731, -0.8420000076293945, -1.3523999452590942, -1.3525999784469604, 0.9153000116348267, -1.3954999446868896, -0.08179999887943268, -0.05260000005364418, -2.1677000522613525, -1.309999942779541, 0.9017000198364258, 3.871299982070923, 0.003800000064074993, -0.027799999341368675, 4.611700057983398, -1.3604999780654907, -0.8622999787330627, 3.8508999347686768 ]

[ 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, 13, 1, 6, 7, 1, 7, 8, 2, 9, 16, 1, 9, 15, 1, 9, 14, 1, 13, 19, 1, 13, 17, 1, 13, 18, 1 ]

139.7456

null

NIST

kJ/mol

null

92.3618

kJ/mol

MOPAC_156/PM7_reference

1,3-Dioxalane

156

0

1

C1OCCO1

3.1.0

C1COCO1

2024.03.5

C1COCO1

20240905

[ "PM7" ]

1,3-Dioxalane H=-72.1 HR=NIST

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

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

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

[ -0.009399999864399433, -0.005499999970197678, -0.013799999840557575, 1.3732000589370728, 0.09629999846220016, 0.2759999930858612, 1.6627000570297241, 1.430999994277954, 0.6503999829292297, 0.6075000166893005, 2.263000011444092, 0.1784999966621399, -0.5037999749183655, 1.3043999671936035, -0.27570000290870667, 1.9493000507354736, -0.15489999949932098, -0.6288999915122986, 1.5749000310897827, -0.5414999723434448, 1.1502000093460083, 0.3319999873638153, 2.896899938583374, 1.0362999439239502, 1.0190999507904053, 2.8803000450134277, -0.635200023651123, -1.434499979019165, 1.3853000402450562, 0.3077999949455261, -0.7235000133514404, 1.3617000579833984, -1.3535000085830688 ]

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

-301.6664

null

NIST

kJ/mol

null

-328.27664

kJ/mol

MOPAC_157/PM7_reference

1,3-Dioxolane-2-phenyl

157

0

1

C1COC(O1)c1ccccc1

3.1.0

c1ccc(C2OCCO2)cc1

2024.03.5

C1COC(C2=CC=CC=C2)O1

20240905

[ "PM7" ]

1,3-Dioxolane-2-phenyl H=-49.07 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, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3942999839782715, 0, 0, 2.0910000801086426, 0, 1.2066999673843384, 1.3869999647140503, -0.000699999975040555, 2.4094998836517334, -0.006599999964237213, -0.0007999999797903001, 2.414299964904785, -0.6998999714851379, 0.0005000000237487257, 1.2057000398635864, 2.1379001140594482, -0.01679999940097332, 3.71370005607605, 3.3812999725341797, 0.6514999866485596, 3.586699962615967, 3.1989998817443848, 2.000999927520752, 4.009699821472168, 1.871999979019165, 1.999899983406067, 4.787700176239014, 1.4013999700546265, 0.6550999879837036, 4.72189998626709, -0.5429999828338623, -0.0006000000284984708, -0.942799985408783, 1.9392000436782837, 0.0006000000284984708, -0.9416000247001648, 3.18149995803833, 0.006099999882280827, 1.2141000032424927, -0.5479000210762024, 0.005400000140070915, 3.3610000610351562, -1.7877999544143677, 0.002099999925121665, 1.2043999433517456, 2.3606998920440674, -1.0312999486923218, 4.103799819946289, 3.179500102996826, 2.6345999240875244, 3.1094000339508057, 4.083600044250488, 2.2304000854492188, 4.622799873352051, 1.100100040435791, 2.6438000202178955, 4.3383002281188965, 1.976199984550476, 2.214400053024292, 5.862100124359131 ]

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

-205.30888

null

NIST

kJ/mol

null

-232.973488

kJ/mol

MOPAC_158/PM7_reference

1,3-Dithiol-2-thione

158

0

1

S=c1sccs1

3.1.0

S=c1sccs1

2024.03.5

C1=CSC(=S)S1

20240905

[ "PM7" ]

1,3-Dithiol-2-thione HR=WHSMC03 H=60.5

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

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

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

[ 0, 0, 0, 1.3378000259399414, 0, 0, -0.8025000095367432, 0, -1.5607999563217163, 2.1398000717163086, -0.0005000000237487257, -1.5607000589370728, 0.6686999797821045, -0.0003000000142492354, -2.5580999851226807, 0.6694999933242798, -0.001500000013038516, -4.15310001373291, -0.6326000094413757, 0, 0.8823999762535095, 1.9699000120162964, 0.00039999998989515007, 0.8827999830245972 ]

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

253.132

null

WHSMC03

kJ/mol

null

210.522144

kJ/mol

MOPAC_159/PM7_reference

1,3-Dithiolan-2-one

159

0

1

O=C1SCCS1

3.1.0

O=C1SCCS1

2024.03.5

C1CSC(=O)S1

20240905

[ "PM7" ]

1,3-Dithiolan-2-one HR=WHSMC03 H=-30.1

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

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

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

[ 0, 0, 0, 1.819000005722046, 0, 0, 2.048099994659424, 0, 1.8215999603271484, 0.8708999752998352, 0.6571999788284302, 2.515899896621704, -0.7031000256538391, 0.25999999046325684, 1.6581000089645386, -0.657800018787384, -0.1518000066280365, -0.9746999740600586, 2.197000026702881, -1.0430999994277954, 2.1677000522613525, 2.9937000274658203, 0.5339999794960022, 2.046600103378296, 0.7851999998092651, 0.31630000472068787, 3.567699909210205, 0.9865999817848206, 1.7595000267028809, 2.563499927520752 ]

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

-125.9384

null

WHSMC03

kJ/mol

null

-124.967712

kJ/mol

MOPAC_160/PM7_reference

1,3-Dithiolan-2-thione

160

0

1

S=C1SCCS1

3.1.0

S=C1SCCS1

2024.03.5

C1CSC(=S)S1

20240905

[ "PM7" ]

1,3-Dithiolan-2-thione HR=JANAF86 H=22.7 I=8.40 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.7705999612808228, 0, 0, 2.049999952316284, 0, 1.820099949836731, 0.8513000011444092, 0.5777000188827515, 2.5409998893737793, -0.6977999806404114, 0.21359999477863312, 1.614300012588501, -0.880299985408783, -0.1736000031232834, -1.3178000450134277, 2.267899990081787, -1.0358999967575073, 2.1489999294281006, 2.968400001525879, 0.5853000283241272, 2.0243000984191895, 0.7454000115394592, 0.1542000025510788, 3.5594000816345215, 0.9391999840736389, 1.6748000383377075, 2.6719000339508057 ]

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

94.9768

null

JANAF86

kJ/mol

8.4

null

LLNBS82

eV

null

133.63696

kJ/mol

MOPAC_161/PM7_reference

1,3-Naphthalenediol

161

0

1

Oc1cc2ccccc2c(c1)O

3.1.0

Oc1cc(O)c2ccccc2c1

2024.03.5

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

20240905

[ "PM7" ]

1,3-Naphthalenediol H=-50.48 HR=NIST

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

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

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

[ 0, 0, 0, 1.3731000423431396, 0, 0, 2.0808000564575195, 0, 1.2259999513626099, 1.4098000526428223, 0.00009999999747378752, 2.4235000610351562, -0.011699999682605267, 0.0003000000142492354, 2.4528000354766846, -0.7121000289916992, 0.0003000000142492354, 1.2237000465393066, -2.141200065612793, 0.0008999999845400453, 1.2697999477386475, -2.8524999618530273, 0.0013000000035390258, 2.4460999965667725, -2.103600025177002, 0.0010999999940395355, 3.648900032043457, -0.7269999980926514, 0.0005000000237487257, 3.6793999671936035, -3.9347000122070312, 0.0017999999690800905, 2.4916000366210938, -2.865600109100342, 0.0015999999595806003, 4.769999980926514, -0.5636000037193298, -0.00009999999747378752, -0.9350000023841858, 1.930799961090088, -0.00009999999747378752, -0.9327999949455261, 3.1702001094818115, -0.00009999999747378752, 1.2020000219345093, 1.950700044631958, 0, 3.36680006980896, -2.740499973297119, 0.0008999999845400453, 0.056699998676776886, -0.1777999997138977, 0.00039999998989515007, 4.611800193786621, -3.7290000915527344, 0.0013000000035390258, 0.12559999525547028, -2.3189001083374023, 0.00139999995008111, 5.594299793243408 ]

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

-211.20832

null

NIST

kJ/mol

null

-215.526208

kJ/mol

MOPAC_162/PM7_reference

1,3-Propanediol

162

0

1

OCCCO

3.1.0

OCCCO

2024.03.5

C(CO)CO

20240905

[ "PM7" ]

1,3-Propanediol H=-97.61 HR=NIST

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

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

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

[ 0, 0, 0, 1.4206000566482544, 0, 0, 1.8041000366210938, 0, 1.4793000221252441, 3.3224000930786133, 0.0008999999845400453, 1.6467000246047974, 3.522200107574463, -0.0007999999797903001, 3.0534000396728516, -0.3379000127315521, -0.00019999999494757503, -0.9153000116348267, 1.7781000137329102, 0.9045000076293945, -0.5231999754905701, 1.7782000303268433, -0.9043999910354614, -0.5234000086784363, 1.357699990272522, -0.8765000104904175, 1.9931999444961548, 1.357200026512146, 0.8762999773025513, 1.9931000471115112, 3.7904000282287598, 0.9053999781608582, 1.219599962234497, 3.7918999195098877, -0.9017999768257141, 1.2171000242233276, 4.47599983215332, 0.00009999999747378752, 3.259500026702881 ]

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

-408.40024

null

NIST

kJ/mol

null

-409.601048

kJ/mol

MOPAC_163/PM7_reference

1,4 Butandiol

163

0

1

OCCCCO

3.1.0

OCCCCO

2024.03.5

C(CCO)CO

20240905

[ "PM7" ]

1,4 Butandiol H=-101.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.532099962234497, 0, 0, 2.0627999305725098, 0, 1.4312000274658203, 3.5945000648498535, 0.0013000000035390258, 1.430799961090088, 3.9484000205993652, -0.0024999999441206455, 2.807499885559082, -0.3529999852180481, -0.0019000000320374966, -1.3767999410629272, -0.4153999984264374, -0.90420001745224, 0.4781999886035919, -0.415800005197525, 0.9047999978065491, 0.47609999775886536, 1.898900032043457, -0.8798999786376953, -0.5644999742507935, 1.8983999490737915, 0.8809999823570251, -0.5631999969482422, 1.69350004196167, 0.8795999884605408, 1.9944000244140625, 1.6959999799728394, -0.8815000057220459, 1.993499994277954, 4.008800029754639, 0.9082000255584717, 0.9567000269889832, 4.011000156402588, -0.9007999897003174, 0.9502000212669373, 4.917699813842773, -0.0007999999797903001, 2.9105000495910645, -1.3221999406814575, -0.0038999998942017555, -1.4803999662399292 ]

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

-425.9312

null

NIST

kJ/mol

null

-434.525136

kJ/mol

MOPAC_164/PM7_reference

1,4,5,6-Tetrahydropyrimidine

164

0

1

C1CCN=CN1

3.1.0

C1=NCCCN1

2024.03.5

C1CNC=NC1

20240905

[ "PM7" ]

1,4,5,6-Tetrahydropyrimidine H=13.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.4529999494552612, 0, 0, 2.065700054168701, 0, 1.4148999452590942, 1.3410999774932861, 1.0580999851226807, 2.266200065612793, -0.12330000102519989, 0.8894000053405762, 2.2416000366210938, -0.6592000126838684, 0.351500004529953, 1.0475000143051147, 1.8080999851226807, 0.8822000026702881, -0.5805000066757202, 1.7796000242233276, -0.9016000032424927, -0.5684999823570251, 3.146899938583374, 0.21089999377727509, 1.3738000392913818, 1.9635000228881836, -1.0002000331878662, 1.8725999593734741, 1.5612000226974487, 2.076900005340576, 1.8662999868392944, 1.7060999870300293, 1.0399999618530273, 3.313199996948242, -0.5241000056266785, 0.5424000024795532, 3.102799892425537, -1.761199951171875, 0.3122999966144562, 1.0295000076293945 ]

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

55.2288

null

NIST

kJ/mol

null

51.789552

kJ/mol

MOPAC_165/PM7_reference

1,4,5,8-Tetramethynaphthalene

165

0

1

Cc1ccc(c2c1c(C)ccc2C)C

3.1.0

Cc1ccc(C)c2c(C)ccc(C)c12

2024.03.5

CC1=C2C(=CC=C(C)C2=C(C)C=C1)C

20240905

[ "PM7" ]

1,4,5,8-Tetramethynaphthalene H=19.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.0989999771118164, 0, 0, -0.3601999878883362, 0, -1.0384000539779663, -0.30000001192092896, 0.9704999923706055, 0.42329999804496765, -1.320199966430664, -0.8008000254631042, 1.8631999492645264, -0.5530999898910522, -1.1523000001907349, 0.777400016784668, -0.3312000036239624, -2.5322999954223633, 0.460999995470047, -0.9218000173568726, -3.5348000526428223, 1.2977999448776245, -1.7182999849319458, -3.11899995803833, 2.4142000675201416, -1.9027999639511108, -1.7821999788284302, 2.6791000366210938, -0.6923999786376953, -4.914599895477295, 0.9861000180244446, 0.0738999992609024, -5.265900135040283, -0.10040000081062317, 0.6473000049591064, -4.284299850463867, -0.9229000210762024, 0.45910000801086426, -2.947700023651123, -0.660099983215332, -1.4921000003814697, 0.2460000067949295, 2.1110000610351562, -3.1312999725341797, -4.69189977645874, 2.8533999919891357, -1.6842000484466553, -4.678199768066406, 3.9066998958587646, -2.9714999198913574, -3.507499933242798, 4.138299942016602, -0.8748999834060669, -6.053599834442139, 2.810699939727783, -2.33240008354187, -6.077199935913086, 1.7706999778747559, -0.9218999743461609, -7.037600040435791, 1.3580000400543213, 0.4083000123500824, -1.371899962425232, -2.1352999210357666, -2.4035000801086426, -4.047599792480469, 3.365799903869629, -2.5051000118255615, -1.4585000276565552, 3.527100086212158, -1.2333999872207642, -6.066699981689453, 1.7719999551773071, 0.2517000138759613, -6.312600135803223, -0.3441999852657318, 1.2457000017166138, -4.607800006866455, -1.7736999988555908, 1.1323000192642212, -2.0178000926971436, -1.6193000078201294, 1.8791999816894531, -1.3876999616622925, -1.1162999868392944, 1.6749000549316406, -2.55649995803833, -2.410599946975708 ]

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

81.588

null

NIST

kJ/mol

null

65.057016

kJ/mol

MOPAC_166/PM7_reference

1,4,9,10-Anthracenetetrone

166

0

1

O=c1ccc(=O)c2=c1c(=O)c1ccccc1c2=O

3.1.0

O=c1ccc(=O)c2c(=O)c3ccccc3c(=O)c1=2

2024.03.5

C1=CC2=C(C=C1)C(=O)C3=C(C(=O)C=CC3=O)C2=O

20240905

[ "PM7" ]

1,4,9,10-Anthracenetetrone H=-49.95 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, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3981000185012817, 0, 0, 2.0985000133514404, 0, 1.2022000551223755, 1.4091999530792236, 0.0027000000700354576, 2.4184999465942383, 0.019300000742077827, 0.01600000075995922, 2.4193999767303467, -0.6859999895095825, 0.0142000000923872, 1.208799958229065, -2.1698999404907227, 0.004999999888241291, 1.2172000408172607, -2.7909998893737793, 0.519599974155426, 2.470099925994873, -2.1173999309539795, 0.5206000208854675, 3.628000020980835, -0.7196999788284302, 0.00989999994635582, 3.706399917602539, -4.189899921417236, 1.0362999439239502, 2.411799907684326, -4.918000221252441, 0.9926999807357788, 3.7095000743865967, -4.246799945831299, 0.9926000237464905, 4.863699913024902, -2.759000062942505, 1.0370999574661255, 4.872600078582764, -2.826900005340576, -0.41190001368522644, 0.29980000853538513, -0.24390000104904175, -0.40400001406669617, 4.731100082397461, -4.673299789428711, 1.4922000169754028, 1.4107999801635742, -2.1280999183654785, 1.4931999444961548, 5.787799835205078, -0.554099977016449, -0.012400000356137753, -0.9420999884605408, 1.9377000331878662, -0.0034000000450760126, -0.9472000002861023, 3.188499927520752, -0.004999999888241291, 1.1999000310897827, 1.9557000398635864, -0.010499999858438969, 3.3650999069213867, -6.005799770355225, 0.9850999712944031, 3.637500047683716, -4.722799777984619, 0.9846000075340271, 5.8445000648498535 ]

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

-208.9908

null

NIST

kJ/mol

null

-226.91924

kJ/mol

MOPAC_167/PM7_reference

1,4-Butanedithiol

167

0

1

SCCCCS

3.1.0

SCCCCS

2024.03.5

C(CCS)CS

20240905

[ "PM7" ]

1,4-Butanedithiol HR=WHSMC03 H=-12.0

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

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

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

[ 0, 0, 0, 1.8415000438690186, 0, 0, 2.3369998931884766, 0, 1.443600058555603, 3.8768999576568604, -0.0024999999441206455, 1.4645999670028687, 4.3719000816345215, -0.0007999999797903001, 2.9077999591827393, 6.214600086212158, -0.006099999882280827, 2.9123001098632812, -0.21879999339580536, 0.0003000000142492354, -1.3206000328063965, 2.2126998901367188, -0.8895999789237976, -0.5404999852180481, 2.2132999897003174, 0.8888999819755554, -0.5407999753952026, 1.9589999914169312, 0.8859000205993652, 1.9931999444961548, 1.9564000368118286, -0.8844000101089478, 1.9938000440597534, 4.255099773406982, -0.8889999985694885, 0.9160000085830688, 4.257800102233887, 0.8810999989509583, 0.9128999710083008, 4.004000186920166, 0.8913999795913696, 3.446000099182129, 3.997499942779541, -0.8873000144958496, 3.450900077819824, 6.429500102996826, -0.003599999938160181, 4.233500003814697 ]

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

-50.208

null

WHSMC03

kJ/mol

null

-54.37108

kJ/mol

MOPAC_168/PM7_reference

1,4-Cyclohexadiene

168

0

1

C1=CCC=CC1

3.1.0

C1=CCC=CC1

2024.03.5

C1C=CCC=C1

20240905

[ "PM7" ]

1,4-Cyclohexadiene H=25.0 HR=G3-99

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

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

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

[ 0, 0, 0, 1.4955999851226807, 0, 0, 2.2276999950408936, 0, 1.1164000034332275, 1.6318000555038452, 0.000699999975040555, 2.4881999492645264, 0.13619999587535858, 0.0020000000949949026, 2.488100051879883, -0.59579998254776, 0.0020000000949949026, 1.3716000318527222, -0.36970001459121704, -0.8883000016212463, -0.5623999834060669, -0.36980000138282776, 0.8855000138282776, -0.5666999816894531, 1.9524999856948853, -0.00009999999747378752, -0.9869999885559082, 3.315200090408325, -0.0005000000237487257, 1.09089994430542, 2.001699924468994, 0.8885999917984009, 3.051500082015991, 2.0018999576568604, -0.8855999708175659, 3.053299903869629, -0.3208000063896179, 0.003000000026077032, 3.475100040435791, -1.6832000017166138, 0.003100000089034438, 1.3973000049591064 ]

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

104.6

null

G3-99

kJ/mol

null

83.600504

kJ/mol

MOPAC_169/PM7_reference

1,4-Cyclohexanedione

169

0

1

O=C1CCC(=O)CC1

3.1.0

O=C1CCC(=O)CC1

2024.03.5

C1CC(=O)CCC1=O

20240905

[ "PM7" ]

1,4-Cyclohexanedione H=-79.49 HR=NIST

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

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

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

[ 0, 0, 0, 1.5246000289916992, 0, 0, 2.079200029373169, 0, 1.4041999578475952, 1.5255999565124512, 1.0382000207901, 2.3508999347686768, 0.0013000000035390258, 1.0429999828338623, 2.3508999347686768, -0.5568000078201294, 1.0354000329971313, 0.947700023651123, -1.434499979019165, 1.7884000539779663, 0.6147000193595886, 2.947700023651123, -0.7620000243186951, 1.7407000064849854, -0.38580000400543213, 0.18029999732971191, -1.0269999504089355, -0.39340001344680786, -0.9991999864578247, 0.28459998965263367, 1.9174000024795532, 0.8848999738693237, -0.5449000000953674, 1.9098999500274658, -0.8784999847412109, -0.5619000196456909, 1.9226000308990479, 2.0353000164031982, 2.0641000270843506, 1.9110000133514404, 0.859499990940094, 3.378200054168701, -0.3813999891281128, 1.9257999658584595, 2.9077000617980957, -0.39469999074935913, 0.16249999403953552, 2.9007999897003174 ]

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

-332.58616

null

NIST

kJ/mol

null

-372.263032

kJ/mol

MOPAC_170/PM7_reference

1,4-Dibromobutane

170

0

1

BrCCCCBr

3.1.0

BrCCCCBr

2024.03.5

C(CCBr)CBr

20240905

[ "PM7" ]

1,4-Dibromobutane H=-20.55 HR=NIST

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

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

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

[ 0, 0, 0, 1.960800051689148, 0, 0, 2.4893999099731445, 0, 1.4244999885559082, 4.027500152587891, -0.0010000000474974513, 1.404099941253662, 4.553699970245361, -0.00039999998989515007, 2.8289999961853027, 6.514200210571289, -0.0032999999821186066, 2.8333001136779785, 2.268899917602539, 0.8956000208854675, -0.5612000226974487, 2.2690000534057617, -0.8952999711036682, -0.5615000128746033, 2.1180999279022217, -0.8834999799728394, 1.9836000204086304, 2.119499921798706, 0.8845000267028809, 1.982800006866455, 4.397799968719482, 0.8823999762535095, 0.8443999886512756, 4.396699905395508, -0.8855000138282776, 0.8453999757766724, 4.242199897766113, -0.8945000171661377, 3.3910999298095703, 4.244900226593018, 0.8959000110626221, 3.3891000747680664 ]

[ 1, 2, 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, 4, 5, 1, 5, 6, 1, 5, 14, 1, 5, 13, 1 ]

-85.9812

null

NIST

kJ/mol

null

-80.232384

kJ/mol

MOPAC_171/PM7_reference

1,4-Dichlorobenzene

171

0

1

Clc1ccc(cc1)Cl

3.1.0

Clc1ccc(Cl)cc1

2024.03.5

C1=CC(=CC=C1Cl)Cl

20240905

[ "PM7" ]

1,4-Dichlorobenzene H=5.88 HR=NIST

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

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

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

[ 0, 0, 0, 1.3903000354766846, 0, 0, 2.0559000968933105, 0, 1.2252999544143677, 1.2989000082015991, 0, 2.391400098800659, -0.09149999916553497, 0.00009999999747378752, 2.3914999961853027, -0.7569000124931335, 0.00009999999747378752, 1.1663000583648682, -0.8156999945640564, -0.00019999999494757503, -1.5011999607086182, 2.1145999431610107, 0, 3.8928000926971436, 1.9556000232696533, 0, -0.9332000017166138, 3.146399974822998, -0.00009999999747378752, 1.2585999965667725, -0.6570000052452087, -0.00009999999747378752, 3.324399948120117, -1.8473999500274658, 0.00019999999494757503, 1.1328999996185303 ]

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

24.60192

null

NIST

kJ/mol

null

18.154376

kJ/mol

MOPAC_172/PM7_reference

1,4-Dicyclopropylbuta-1,3-diyne

172

0

1

C1CC1C#CC#CC1CC1

3.1.0

C(C#CC1CC1)#CC1CC1

2024.03.5

C1CC1C#CC#CC2CC2

20240905

[ "PM7" ]

1,4-Dicyclopropylbuta-1,3-diyne H=134.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.5245000123977661, 0, 0, 0.7829999923706055, 0, -1.3080999851226807, -3.2488999366760254, 5.466800212860107, 1.8321000337600708, -3.9200000762939453, 5.508699893951416, 3.2002999782562256, -4.767300128936768, 5.4222002029418945, 1.9611999988555908, -2.5557000637054443, 4.297699928283691, 1.4399000406265259, -1.9567999839782715, 3.2929000854492188, 1.1051000356674194, -0.6908000111579895, 1.1710000038146973, 0.390500009059906, -1.2904000282287598, 2.174099922180176, 0.7289000153541565, -0.5139999985694885, -0.9322999715805054, 0.2919999957084656, 2.0541000366210938, -0.8894000053405762, 0.32820001244544983, 2.0562000274658203, 0.8934999704360962, 0.3197000026702881, 0.7817000150680542, 0.8934999704360962, -1.9285000562667847, 0.7734000086784363, -0.8894000053405762, -1.930999994277954, -2.7913999557495117, 6.39769983291626, 1.4545999765396118, -3.888200044631958, 6.427599906921387, 3.77810001373291, -3.8375000953674316, 4.647299766540527, 3.8594000339508057, -5.293399810791016, 4.498700141906738, 1.7301000356674194, -5.351900100708008, 6.278299808502197, 1.6377999782562256 ]

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

561.9112

null

NIST

kJ/mol

null

583.722392

kJ/mol

MOPAC_173/PM7_reference

1,4-Difluorobenzene

173

0

1

Fc1ccc(cc1)F

3.1.0

Fc1ccc(F)cc1

2024.03.5

C1=CC(=CC=C1F)F

20240905

[ "PM7" ]

1,4-Difluorobenzene H=-73.3 HR=G3-99

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

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

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

[ 0, 0, 0, 1.3954999446868896, 0, 0, 2.1607000827789307, 0, 1.1670000553131104, 1.4988000392913818, 0.0003000000142492354, 2.391700029373169, 0.10329999774694443, 0.0006000000284984708, 2.391700029373169, -0.6618000268936157, 0.0006000000284984708, 1.2246999740600586, 2.0244998931884766, -0.00009999999747378752, -1.1658999919891357, -0.5263000130653381, 0.0010999999940395355, 3.557300090789795, -0.5623000264167786, -0.00009999999747378752, -0.9337000250816345, 3.249799966812134, -0.00019999999494757503, 1.1258000135421753, 2.0608999729156494, 0.00019999999494757503, 3.3255999088287354, -1.7509000301361084, 0.0010000000474974513, 1.2661000490188599 ]

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

-306.6872

null

G3-99

kJ/mol

null

-296.637232

kJ/mol

MOPAC_174/PM7_reference

1,4-Dihydroxy-9,10-anthracenedione

174

0

1

Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O

3.1.0

O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21

2024.03.5

C1=CC2=C(C=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O

20240905

[ "PM7" ]

1,4-Dihydroxy-9,10-anthracenedione H=-112.6 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 ]

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

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

[ 0, 0, 0, 1.396299958229065, 0, 0, 2.0947999954223633, 0, 1.2041000127792358, 1.4019999504089355, -0.002899999963119626, 2.4165000915527344, 0.008999999612569809, -0.004600000102072954, 2.418299913406372, -0.6930000185966492, -0.0013000000035390258, 1.208400011062622, -2.172300100326538, 0.0017999999690800905, 1.1928000450134277, -2.8898000717163086, -0.0017000000225380063, 2.4695000648498535, -2.1775999069213867, -0.008700000122189522, 3.6977999210357666, -0.713100016117096, -0.010999999940395355, 3.709700107574463, -4.2789998054504395, 0.002300000051036477, 2.4988999366760254, -5.00600004196167, -0.002099999925121665, 3.7279999256134033, -4.321400165557861, -0.010700000450015068, 4.908699989318848, -2.893399953842163, -0.013500000350177288, 4.888700008392334, -2.771199941635132, 0.007600000128149986, 0.12800000607967377, -0.08649999648332596, -0.018200000748038292, 4.758600234985352, -5.0528998374938965, 0.010599999688565731, 1.4048000574111938, -2.328700065612793, -0.020999999716877937, 6.1041998863220215, -0.555400013923645, 0.0013000000035390258, -0.9426000118255615, 1.9371000528335571, 0.000699999975040555, -0.9460999965667725, 3.1846001148223877, 0.0017000000225380063, 1.2041000127792358, 1.9449000358581543, -0.00430000014603138, 3.3664000034332275, -6.09630012512207, 0.00139999995008111, 3.6828999519348145, -4.823699951171875, -0.014800000004470348, 5.877399921417236, -4.485400199890137, 0.013299999758601189, 0.5590999722480774, -1.3128000497817993, -0.022600000724196434, 6.031599998474121 ]

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

-471.1184

null

NIST

kJ/mol

null

-471.444752

kJ/mol

MOPAC_175/PM7_reference

1,4-Diiodobutane

175

0

1

ICCCCI

3.1.0

ICCCCI

2024.03.5

C(CCI)CI

20240905

[ "PM7" ]

1,4-Diiodobutane H=6.93 HR=NIST

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

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

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

[ 0, 0, 0, 2.1658999919891357, 0, 0, 2.7453999519348145, 0, 1.4089000225067139, 4.28249979019165, -0.0024999999441206455, 1.3253999948501587, 4.860300064086914, -0.0010000000474974513, 2.7339999675750732, 7.02810001373291, -0.009700000286102295, 2.726599931716919, 2.475399971008301, -0.8934000134468079, -0.5659999847412109, 2.4746999740600586, 0.8942000269889832, -0.5654000043869019, 2.3975000381469727, -0.8820000290870667, 1.9838000535964966, 2.4012999534606934, 0.885200023651123, 1.9812999963760376, 4.623600006103516, -0.8873999714851379, 0.7508999705314636, 4.6265997886657715, 0.8805999755859375, 0.7498000264167786, 4.551000118255615, -0.8930000066757202, 3.3018999099731445, 4.557499885559082, 0.8956999778747559, 3.297800064086914 ]

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

28.99512

null

NIST

kJ/mol

null

21.417896

kJ/mol

MOPAC_176/PM7_reference

1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene

176

0

1

CC12CCC(CC1)(N=N2)C

3.1.0

CC12CCC(C)(CC1)N=N2

2024.03.5

CC12CCC(C)(CC1)N=N2

20240905

[ "PM7" ]

1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene H=22.08 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, 7, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5542000532150269, 0, 0, 2.058500051498413, 0, 1.455899953842163, 0.8374999761581421, -0.0032999999821186066, 2.41729998588562, 0.02669999934732914, 1.2977999448776245, 2.161799907684326, -0.4763999879360199, 1.3003000020980835, 0.7053999900817871, -0.43939998745918274, -1.1507999897003174, 0.8540999889373779, -0.03680000081658363, -1.152500033378601, 2.015500068664551, -0.5839999914169312, -0.15530000627040863, -1.3933000564575195, 1.2411999702453613, -0.16259999573230743, 3.87280011177063, 1.927899956703186, 0.8788999915122986, -0.5498999953269958, 1.9287999868392944, -0.8853999972343445, -0.5436999797821045, 2.690700054168701, 0.8799999952316284, 1.6569000482559204, 2.691200017929077, -0.8841999769210815, 1.6505000591278076, -0.8208000063896179, 1.3551000356674194, 2.8677000999450684, 0.6571999788284302, 2.178299903869629, 2.3654000759124756, -1.5786999464035034, 1.3605999946594238, 0.6732000112533569, -0.10360000282526016, 2.1812000274658203, 0.15839999914169312, -0.2418999969959259, -1.085800051689148, -1.8675999641418457, -1.6813000440597534, -0.2087000012397766, -1.3614000082015991, -0.3037000000476837, 0.6793000102043152, -2.044300079345703, 0.359499990940094, -0.20970000326633453, 4.527299880981445, 1.795300006866455, -1.0980000495910645, 4.032599925994873, 1.87090003490448, 0.6668999791145325, 4.210700035095215 ]

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

92.38272

null

NIST

kJ/mol

null

61.659608

kJ/mol

MOPAC_177/PM7_reference

1,4-Dioxan-2,5-dione

177

0

1

O=C1OCC(=O)OC1

3.1.0

O=C1COC(=O)CO1

2024.03.5

C1C(=O)OCC(=O)O1

20240905

[ "PM7" ]

1,4-Dioxan-2,5-dione H=-146.3 HR=NIST

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

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

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

[ -0.004699999932199717, -0.0015999999595806003, -0.03240000084042549, 1.3592000007629395, 0.03779999911785126, 0.08089999854564667, 2.0185999870300293, 1.1892000436782837, -0.4074999988079071, 1.3273999691009521, 2.4695000648498535, -0.020099999383091927, -0.03819999843835831, 2.4307000637054443, 0.07370000332593918, -0.6909000277519226, 1.2799999713897705, -0.42590001225471497, -0.5429999828338623, -1.0463999509811401, 0.19920000433921814, 1.8625999689102173, 3.5132999420166016, 0.2223999947309494, 2.138000011444092, 1.1031999588012695, -1.50600004196167, 3.025399923324585, 1.111199975013733, 0.06539999693632126, -1.7037999629974365, 1.3567999601364136, 0.034699998795986176, -0.7964000105857849, 1.3681999444961548, -1.5259000062942505 ]

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

-612.1192

null

NIST

kJ/mol

null

-616.24044

kJ/mol

MOPAC_178/PM7_reference

1,4-Dioxane

178

0

1

O1CCOCC1

3.1.0

C1COCCO1

2024.03.5

C1COCCO1

20240905

[ "PM7" ]

1,4-Dioxane H=-75.5 HR=G3-99

[ 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, 1.5317000150680542, 0, 0, 0.0010999999940395355, 0, -2.3538999557495117, 1.5328999757766724, 0.00570000009611249, -2.3531999588012695, 2.0118000507354736, 0.6316999793052673, -1.1749000549316406, -0.4797999858856201, -0.6272000074386597, -1.177299976348877, -0.4106000065803528, 1.0226999521255493, 0.06340000033378601, -0.42649999260902405, -0.6247000098228455, 0.8036999702453613, 1.9420000314712524, -1.0226999521255493, 0.06109999865293503, 1.9573999643325806, 0.6215000152587891, 0.8065999746322632, -0.4203999936580658, -0.6304000020027161, -3.1568000316619873, -0.4142000079154968, 1.0198999643325806, -2.4231998920440674, 1.9565999507904053, 0.6331999897956848, -3.156399965286255, 1.948099970817566, -1.0148999691009521, -2.4202001094818115 ]

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

-315.892

null

G3-99

kJ/mol

null

-343.389248

kJ/mol

MOPAC_179/PM7_reference

1,4-Naphthalenediol

179

0

1

Oc1ccc(c2c1cccc2)O

3.1.0

Oc1ccc(O)c2ccccc12

2024.03.5

C1=CC2=C(C=C1)C(=CC=C2O)O

20240905

[ "PM7" ]

1,4-Naphthalenediol H=-47.08 HR=NIST

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

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

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

[ 0, 0, 0, 1.374400019645691, 0, 0, 2.0905001163482666, 0, 1.2199000120162964, 1.4213999509811401, 0.0005000000237487257, 2.4207000732421875, 0.00570000009611249, 0.0007999999797903001, 2.4416000843048096, -0.708299994468689, 0.00019999999494757503, 1.2258000373840332, -2.1384999752044678, 0, 1.2877000570297241, -2.8345000743865967, 0.0007999999797903001, 2.469899892807007, -2.11680006980896, 0.0017000000225380063, 3.691699981689453, -0.7452999949455261, 0.0017000000225380063, 3.6605000495910645, -3.9189999103546143, 0.000699999975040555, 2.4946999549865723, -2.667099952697754, 0.0024999999441206455, 4.626699924468994, -0.5669999718666077, -0.00019999999494757503, -0.932200014591217, 1.9280999898910522, -0.00019999999494757503, -0.9372000098228455, 3.1789000034332275, -0.0003000000142492354, 1.1922999620437622, 1.9594999551773071, 0.0007999999797903001, 3.3698999881744385, -2.7432000637054443, -0.0008999999845400453, 0.06790000200271606, 0.024800000712275505, 0.0026000000070780516, 4.783299922943115, -3.7274999618530273, -0.0010000000474974513, 0.14710000157356262, -0.5246000289916992, 0.0031999999191612005, 5.604000091552734 ]

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

-196.98272

null

NIST

kJ/mol

null

-201.43868

kJ/mol

MOPAC_180/PM7_reference

1,4-Pentadiene

180

0

1

C=CCC=C

3.1.0

C=CCC=C

2024.03.5

C=CCC=C

20240905

[ "PM7" ]

1,4-Pentadiene HR=C&P1970 H=25.3

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

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

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

[ 0.0020000000949949026, -0.012500000186264515, -0.044199999421834946, 1.319599986076355, -0.08139999955892563, -0.23010000586509705, 2.2183001041412354, 1.1151000261306763, -0.18320000171661377, 3.202899932861328, 1.0914000272750854, -1.3107999563217163, 4.48799991607666, 1.410099983215332, -1.1634000539779663, -0.5360000133514404, 0.9032999873161316, 0.1395999938249588, -0.6446999907493591, -0.8756999969482422, -0.062199998646974564, 1.829200029373169, -1.0264999866485596, -0.4174000024795532, 2.7320001125335693, 1.1450999975204468, 0.8041999936103821, 1.635599970817566, 2.0625998973846436, -0.23000000417232513, 2.7843000888824463, 0.8043000102043152, -2.275599956512451, 5.195499897003174, 1.4114999771118164, -1.9778000116348267, 4.936699867248535, 1.694200038909912, -0.22499999403953552 ]

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

105.8552

null

C&P1970

kJ/mol

null

93.663024

kJ/mol

MOPAC_181/PM7_reference

1,5 Pentandiol

181

0

1

OCCCCCO

3.1.0

OCCCCCO

2024.03.5

C(CCO)CCO

20240905

[ "PM7" ]

1,5 Pentandiol H=-105.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.531599998474121, 0, 0, 2.067199945449829, 0, 1.4335999488830566, 3.5980000495910645, -0.002899999963119626, 1.430299997329712, 4.13670015335083, -0.0019000000320374966, 2.8635001182556152, -0.35440000891685486, -0.0019000000320374966, -1.3763999938964844, 5.549900054931641, -0.009499999694526196, 2.711899995803833, -0.41620001196861267, -0.9035999774932861, 0.4781999886035919, -0.4165000021457672, 0.9042999744415283, 0.47609999775886536, 1.9018000364303589, -0.8788999915122986, -0.5636000037193298, 1.9013999700546265, 0.8798999786376953, -0.5625, 1.6892999410629272, 0.8853999972343445, 1.9799000024795532, 1.6866999864578247, -0.8837000131607056, 1.9810999631881714, 3.991499900817871, -0.883400022983551, 0.8855000138282776, 3.994499921798706, 0.8755000233650208, 0.8840000033378601, 3.841099977493286, 0.9054999947547913, 3.418299913406372, 3.831700086593628, -0.902400016784668, 3.4238998889923096, -1.3236000537872314, -0.003599999938160181, -1.479200005531311, 5.986599922180176, -0.007699999958276749, 3.5833001136779785 ]

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

-441.8304

null

NIST

kJ/mol

null

-455.097864

kJ/mol

MOPAC_182/PM7_reference

1,5-Cyclooctadiene

182

0

1

C1CC=CCCC=C1

3.1.0

C1=CCCC=CCC1

2024.03.5

C1CC=CCCC=C1

20240905

[ "PM7" ]

1,5-Cyclooctadiene 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 ]

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

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

[ 0, 0, 0, 1.3370000123977661, 0, 0, 2.1877999305725098, 0, 1.2297999858856201, 2.1882998943328857, -1.3912999629974365, 1.9017000198364258, 1.3351000547409058, -1.3944000005722046, 3.1298999786376953, -0.0017999999690800905, -1.3980000019073486, 3.128499984741211, -0.8508999943733215, -1.3956999778747559, 1.8975000381469727, -0.8500000238418579, -0.0017999999690800905, 1.230299949645996, -0.557200014591217, -0.00989999994635582, -0.9358999729156494, 1.8932000398635864, -0.00989999994635582, -0.9366999864578247, 3.2258999347686768, 0.29580000042915344, 0.9853000044822693, 1.829300045967102, 0.7669000029563904, 1.9479000568389893, 1.833799958229065, -2.1577999591827393, 1.1813000440597534, 3.226599931716919, -1.6845999956130981, 2.148699998855591, 1.8911999464035034, -1.3847999572753906, 4.066699981689453, -0.5598999857902527, -1.3904999494552612, 4.063899993896484, -0.4916999936103821, -2.1598000526428223, 1.1770000457763672, -1.8897000551223755, -1.6904000043869019, 2.140000104904175, -1.8884999752044678, 0.2939999997615814, 0.9876999855041504, -0.49140000343322754, 0.7621999979019165, 1.951200008392334 ]

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

57.3208

null

NIST

kJ/mol

null

57.333352

kJ/mol

MOPAC_183/PM7_reference

1,5-Hexadiene

183

0

1

C=CCCC=C

3.1.0

C=CCCC=C

2024.03.5

C=CCCC=C

20240905

[ "PM7" ]

1,5-Hexadiene H=20.1 HR=C&P1970

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

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

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

[ 0.006899999920278788, 0.008100000210106373, -0.03999999910593033, 1.332800030708313, 0.03819999843835831, -0.17059999704360962, 2.129199981689453, 1.3033000230789185, -0.16009999811649323, 3.0885000228881836, 1.347000002861023, -1.3622000217437744, 3.886899948120117, 2.61080002784729, -1.3495999574661255, 5.213099956512451, 2.6387999057769775, -1.4768999814987183, 5.78980016708374, 3.550100088119507, -1.4789999723434448, 5.827600002288818, 1.7598999738693237, -1.5880999565124512, 3.299499988555908, 3.52239990234375, -1.2366000413894653, 2.5088000297546387, 1.2829999923706055, -2.3080999851226807, 3.7430999279022217, 0.453000009059906, -1.357200026512146, 2.708899974822998, 1.3695000410079956, 0.7858999967575073, 1.4730000495910645, 2.1960999965667725, -0.16619999706745148, 1.9211000204086304, -0.8726000189781189, -0.2847000062465668, -0.609000027179718, 0.8858000040054321, 0.0723000019788742, -0.5680000185966492, -0.9042999744415283, -0.03629999980330467 ]

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

84.0984

null

C&P1970

kJ/mol

null

71.897856

kJ/mol

MOPAC_184/PM7_reference

1,6-Hexanediol

184

0

1

OCCCCCCO

3.1.0

OCCCCCCO

2024.03.5

C(CCCO)CCO

20240905

[ "PM7" ]

1,6-Hexanediol H=-109.8 HR=NIST

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

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

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

[ 0, 0, 0, 1.4213000535964966, 0, 0, 1.8068000078201294, 0, 1.4816999435424805, 3.3285999298095703, -0.0031999999191612005, 1.6401000022888184, 3.7146999835968018, -0.002300000051036477, 3.125200033187866, 5.236700057983398, -0.007899999618530273, 3.2829999923706055, 5.6234002113342285, -0.006300000008195639, 4.763999938964844, 7.045300006866455, -0.014100000262260437, 4.759500026702881, -0.3402999937534332, -0.00019999999494757503, -0.9132000207901001, 1.7802000045776367, -0.9038000106811523, -0.5224999785423279, 1.7798999547958374, 0.9039000272750854, -0.5224999785423279, 1.3524999618530273, -0.8776999711990356, 1.9811999797821045, 1.357200026512146, 0.8810999989509583, 1.979699969291687, 3.7637999057769775, -0.8881000280380249, 1.1375999450683594, 3.7674999237060547, 0.8791999816894531, 1.1365000009536743, 3.273400068283081, -0.8830999732017517, 3.6294000148773193, 3.280900001525879, 0.8841000199317932, 3.6261000633239746, 5.684000015258789, -0.8896999955177307, 2.78439998626709, 5.690400123596191, 0.8691999912261963, 2.781399965286255, 5.26200008392334, -0.9071000218391418, 5.289400100708008, 5.272299766540527, 0.9010999798774719, 5.284900188446045, 7.388800144195557, -0.014499999582767487, 5.67140007019043 ]

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

-459.4032

null

NIST

kJ/mol

null

-477.151728

kJ/mol

MOPAC_185/PM7_reference

1,7-Heptanediol

185

0

1

OCCCCCCCO

3.1.0

OCCCCCCCO

2024.03.5

C(CCCO)CCCO

20240905

[ "PM7" ]

1,7-Heptanediol H=-114.1 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 ]

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

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

[ 0, 0, 0, 1.4212000370025635, 0, 0, 1.8073999881744385, 0, 1.4815000295639038, 3.3292999267578125, 0.002199999988079071, 1.6397000551223755, 3.7153000831604004, -0.0007999999797903001, 3.1245999336242676, 5.240799903869629, 0.003700000001117587, 3.2880001068115234, 5.620699882507324, -0.0024999999441206455, 4.770400047302246, 7.142499923706055, 0.004000000189989805, 4.935200214385986, 7.347599983215332, -0.005900000222027302, 6.342199802398682, -0.3402000069618225, -0.00039999998989515007, -0.9132000207901001, 1.7800999879837036, -0.9035999774932861, -0.522599995136261, 1.7797000408172607, 0.9038000106811523, -0.5224999785423279, 1.356600046157837, -0.879800021648407, 1.9809000492095947, 1.3551000356674194, 0.8791000247001648, 1.9809999465942383, 3.7669999599456787, -0.8790000081062317, 1.1337000131607056, 3.7636001110076904, 0.8881000280380249, 1.1389000415802002, 3.2815001010894775, -0.8859000205993652, 3.6273000240325928, 3.276599884033203, 0.8794000148773193, 3.6317999362945557, 5.67710018157959, -0.8754000067710876, 2.7772998809814453, 5.670599937438965, 0.891700029373169, 2.7873001098632812, 5.195499897003174, -0.8865000009536743, 5.2846999168396, 5.187900066375732, 0.8725000023841858, 5.293799877166748, 7.612199783325195, -0.8942999839782715, 4.498700141906738, 7.60290002822876, 0.9136000275611877, 4.512800216674805, 8.300299644470215, -0.003800000064074993, 6.547299861907959 ]

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

-477.3944

null

NIST

kJ/mol

null

-498.050808

kJ/mol

MOPAC_186/PM7_reference

1,8-Paracyclophane

186

0

1

C1CCCCc2ccc(cc2)Cc2ccc(CCC1)cc2

3.1.0

c1cc2ccc1CCCCCCCCc1ccc(cc1)C2

2024.03.5

C1CCCCC2=CC=C(CC3=CC=C(CCC1)C=C3)C=C2

20240905

[ "PM7" ]

1,8-Paracyclophane H=6.9 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 ]

[ 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", "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, 1.3902000188827515, 0, 0, -0.7005000114440918, 0, -1.2091000080108643, 2.0906999111175537, 0.014700000174343586, -1.2091000080108643, 1.3874000310897827, 0.1468999981880188, -2.408799886703491, 3.5776000022888184, -0.16259999573230743, -1.2086000442504883, -0.004800000227987766, 0.133200004696846, -2.4110000133514404, -2.171600103378296, -0.32420000433921814, -1.2066999673843384, -1.627500057220459, -4.019499778747559, -1.7170000076293945, -1.9488999843597412, -2.6958000659942627, -1.9948999881744385, -2.2012999057769775, -1.8063000440597534, -0.9472000002861023, -1.5525000095367432, -4.456600189208984, -0.3910999894142151, -1.9596999883651733, -3.606600046157837, 0.6391000151634216, -0.944599986076355, -5.786499977111816, -0.07119999825954437, -2.287899971008301, -2.2825000286102295, 0.36169999837875366, 4.014400005340576, -1.3562999963760376, -2.0785999298095703, 3.2035999298095703, -2.6366000175476074, -1.830899953842163, 3.437700033187866, -3.23009991645813, -0.4359000027179718, 2.7834999561309814, -4.615300178527832, -0.3050000071525574, 1.2741999626159668, -4.513299942016602, -0.04740000143647194, 0.5489000082015991, -5.8024001121521, -0.4620000123977661, -0.5425999760627747, -0.048700001090765, 0.9419000148773193, 1.9294999837875366, -0.04529999941587448, 0.9434000253677368, 1.9294999837875366, 0.22519999742507935, -3.348299980163574, 3.9556000232696533, -0.30730000138282776, -0.17630000412464142, 4.070700168609619, 0.7615000009536743, -1.5743999481201172, -0.5458999872207642, 0.19210000336170197, -3.3522000312805176, -2.6610000133514404, -0.06019999831914902, -2.163300037384033, -2.7174999713897705, 0.24860000610351562, -0.4327999949455261, -1.3866000175476074, -4.703499794006348, -2.527600049972534, -1.9523999691009521, -2.3405001163482666, -3.0227999687194824, -1.9797999858856201, -3.9639999866485596, 1.6658999919891357, -1.4780000448226929, -6.600299835205078, -0.6011999845504761, -1.0467000007629395, -6.02239990234375, 1.0062999725341797, -2.5638999938964844, -1.6110999584197998, 1.1710000038146973, 5.088900089263916, -1.5556999444961548, -1.9068000316619873, 3.926100015640259, -1.0807000398635864, -3.1475000381469727, 3.466099977493286, -3.3842999935150146, -2.6036999225616455, 2.122999906539917, -2.433000087738037, -1.971500039100647, 3.039599895477295, -2.545599937438965, 0.33629998564720154, 4.522299766540527, -3.311300039291382, -0.23919999599456787, 3.262399911880493, -5.1774001121521, 0.517799973487854, 2.976799964904785, -5.2058000564575195, -1.2199000120162964, 0.8528000116348267, -3.6533000469207764, -0.6068999767303467, 1.0815000534057617, -4.287799835205078, 1.0166000127792358, 1.0378999710083008, -6.678100109100342, 0.0020000000949949026, 0.642799973487854, -5.939499855041504, -1.555799961090088 ]

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

28.8696

null

NIST

kJ/mol

null

16.141872

kJ/mol

MOPAC_187/PM7_reference

1,cis-3-Pentadiene

187

0

1

CC=CC=C

3.1.0

C=CC=CC

2024.03.5

CC=CC=C

20240905

[ "PM7" ]

1,cis-3-Pentadiene HR=C&P1970 H=19.1

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

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

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

[ 0, 0, 0, 1.3370000123977661, 0, 0, 2.1224000453948975, 0, 1.226199984550476, 3.461699962615967, -0.0044999998062849045, 1.2898000478744507, 4.395199775695801, -0.010499999858438969, 0.13269999623298645, -0.5921000242233276, 0, -0.9010999798774719, -0.6014999747276306, -0.00009999999747378752, 0.8946999907493591, 1.898300051689148, 0.00019999999494757503, -0.9366999864578247, 1.5384000539779663, 0.00419999985024333, 2.1512999534606934, 3.964099884033203, -0.004100000020116568, 2.2606000900268555, 3.8873000144958496, -0.005900000222027302, -0.8406000137329102, 5.0553998947143555, 0.870199978351593, 0.1535000056028366, 5.042099952697754, -0.9010999798774719, 0.15219999849796295 ]

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

79.9144

null

C&P1970

kJ/mol

null

77.081832

kJ/mol

MOPAC_188/PM7_reference

1,trans-3-Pentadiene

188

0

1

CC=CC=C

3.1.0

C=CC=CC

2024.03.5

CC=CC=C

20240905

[ "PM7" ]

1,trans-3-Pentadiene HR=C&P1970 H=18.1

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

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

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

[ -0.01489999983459711, -0.015699999406933784, 0.0284000001847744, 1.3202999830245972, -0.016499999910593033, 0.025499999523162842, 2.134500026702881, 1.1953999996185303, 0.032999999821186066, 1.8832000494003296, 2.2523999214172363, -0.7490000128746033, 2.7200000286102295, 3.4825000762939453, -0.7483000159263611, -0.6072999835014343, -0.9169999957084656, 0.03229999914765358, -0.6144999861717224, 0.8809000253677368, 0.03669999912381172, 1.8902000188827515, -0.9488999843597412, 0.030799999833106995, 2.981600046157837, 1.1759999990463257, 0.7192000150680542, 1.0428999662399292, 2.265399932861328, -1.4424999952316284, 3.5692999362945557, 3.424799919128418, -0.05510000139474869, 3.131700038909912, 3.682499885559082, -1.748900055885315, 2.125499963760376, 4.36299991607666, -0.460099995136261 ]

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

75.7304

null

C&P1970

kJ/mol

null

74.617456

kJ/mol

MOPAC_189/PM7_reference

1-(Dimethylamino)-2-propanone

189

0

1

CN(CC(=O)C)C

3.1.0

CC(=O)CN(C)C

2024.03.5

CC(=O)CN(C)C

20240905

[ "PM7" ]

1-(Dimethylamino)-2-propanone H=-43.04 HR=NIST

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

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

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

[ 0.1817999929189682, -0.056299999356269836, -0.06599999964237213, 1.3945000171661377, -0.11270000040531158, -0.9114000201225281, -0.3125, 1.3320000171661377, 0.04580000042915344, 0.4523000121116638, -0.6328999996185303, 1.271399974822998, 0.25870001316070557, -2.145900011062622, 1.1274000406265259, -1.1480000019073486, -2.635499954223633, 1.006700038909912, 1.2109999656677246, -2.8822999000549316, 1.125100016593933, 2.215100049972534, 0.5393000245094299, -0.5788999795913696, 1.7706999778747559, -1.1513999700546265, -0.9412999749183655, 1.1196000576019287, 0.16619999706745148, -1.9420000314712524, -1.2727999687194824, 1.3291000127792358, 0.5877000093460083, 0.3756999969482422, 2.0255000591278076, 0.550599992275238, -0.5148000121116638, 1.7201000452041626, -0.967199981212616, 1.4713000059127808, -0.4146000146865845, 1.6561000347137451, -0.26170000433921814, -0.23600000143051147, 2.022200107574463, -1.7107000350952148, -2.4790000915527344, 1.9347000122070312, -1.6763999462127686, -2.093600034713745, 0.2037000060081482, -1.1868000030517578, -3.707900047302246, 0.7678999900817871 ]

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

-180.07936

null

NIST

kJ/mol

null

-197.438776

kJ/mol

MOPAC_190/PM7_reference

1-(tert-Butyldioxy)-3-propoxy-2-propanol

190

0

1

CCCOCC(COOC(C)(C)C)O

3.1.0

CCCOCC(O)COOC(C)(C)C

2024.03.5

CCCOCC(COOC(C)(C)C)O

20240905

[ "PM7" ]

1-(tert-Butyldioxy)-3-propoxy-2-propanol H=-157.0 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 ]

[ 6, 6, 6, 6, 8, 8, 6, 6, 8, 6, 8, 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", "O", "O", "C", "C", "O", "C", "O", "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, 1.5271999835968018, 0, 0, 2.0924999713897705, 0, 1.4190000295639038, 2.09689998626709, 1.1497999429702759, -0.842199981212616, 2.0253000259399414, -1.1367000341415405, -0.7103000283241272, 1.5773999691009521, -2.304800033569336, 0.016699999570846558, 1.434399962425232, -3.317199945449829, -0.9560999870300293, 0.19050000607967377, -3.0650999546051025, -1.8166999816894531, 0.4219000041484833, -1.993399977684021, -2.7112998962402344, -0.12489999830722809, -4.27209997177124, -2.717400074005127, -0.576200008392334, -5.343900203704834, -1.9182000160217285, -1.955299973487854, -5.326099872589111, -1.596500039100647, -2.783600091934204, -5.853600025177002, -2.7723000049591064, -4.250400066375732, -5.984399795532227, -2.3733999729156494, -0.4041999876499176, -0.06780000030994415, -1.0183000564575195, -0.3946000039577484, -0.8568000197410583, 0.5604000091552734, -0.4000999927520752, 0.910099983215332, 0.4575999975204468, 1.6929999589920044, -0.8361999988555908, 2.0060999393463135, 3.1835999488830566, -0.11339999735355377, 1.4062000513076782, 1.8530999422073364, 0.9258000254631042, 1.9500000476837158, 1.7023999691009521, 1.1359000205993652, -1.8646999597549438, 3.1902999877929688, 1.0885000228881836, -0.9097999930381775, 1.841599941253662, 2.1175999641418457, -0.3978999853134155, 2.349100112915039, -3.395900011062622, -1.570099949836731, 1.333899974822998, -4.233099937438965, -0.3402999937534332, -0.680899977684021, -2.7829999923706055, -1.1857999563217163, 1.007200002670288, -1.3346999883651733, -2.270400047302246, -0.8440999984741211, -3.996999979019165, -3.5069000720977783, 0.7828999757766724, -4.682600021362305, -3.197200059890747, -1.9922000169754028, -6.011899948120117, -0.7282000184059143, -2.2785000801086426, -4.321700096130371, -1.2789000272750854, -2.378999948501587, -6.830900192260742, -3.1001999378204346, -2.6802000999450684, -5.183199882507324, -3.646199941635132, -4.6753997802734375, -5.019899845123291, -2.0729000568389893, -4.381199836730957, -6.680099964141846, -1.5365999937057495, -4.855000019073486, -6.361999988555908, -3.2065000534057617 ]

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

-656.888

null

NIST

kJ/mol

null

-651.8672

kJ/mol

MOPAC_191/PM7_reference

1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol

191

0

1

OC1CC(C)(C)N(C(C1)(C)C)O

3.1.0

CC1(C)CC(O)CC(C)(C)N1O

2024.03.5

CC1(C)CC(CC(C)(C)N1O)O

20240905

[ "PM7" ]

1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol H=-82.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.492400050163269, 0, 0, 1.9843000173568726, 0, 1.4620000123977661, 1.3466999530792236, 1.1305999755859375, 2.272200107574463, -0.18000000715255737, 1.0116000175476074, 2.2362000942230225, -0.7156999707221985, 1.0442999601364136, 0.7882000207901001, 1.9035999774932861, -1.3344000577926636, -0.6600000262260437, 2.148699998855591, 1.151900053024292, -0.784600019454956, -2.1984000205993652, 0.613099992275238, 0.7971000075340271, -0.6306999921798706, 2.4739999771118164, 0.22059999406337738, -0.46320000290870667, 0.011900000274181366, -1.3167999982833862, 1.8136999607086182, 0.9162999987602234, 3.5957000255584717, 3.0859999656677246, 0.07639999687671661, 1.4996000528335571, 1.7395000457763672, -0.9696000218391418, 1.9457999467849731, -0.6556000113487244, 1.8085999488830566, 2.8313000202178955, -0.47519999742507935, 0.0551999993622303, 2.7179999351501465, 1.3940999507904053, -2.1782000064849854, -0.17520000040531158, 1.6025999784469604, -1.3596999645233154, -1.7142000198364258, 2.9811999797821045, -1.4982999563217163, -0.5989000201225281, 1.7797000408172607, 1.2032999992370605, -1.8141000270843506, 1.9865000247955322, 2.124300003051758, -0.3122999966144562, 3.2339999675750732, 1.003100037574768, -0.8456000089645386, -2.626800060272217, 0.6611999869346619, -0.21150000393390656, -2.2959001064300537, -0.43160000443458557, 1.1217999458312988, -2.7973999977111816, 1.2409000396728516, 1.4592000246047974, 0.38100001215934753, 2.885499954223633, 0.2752000093460083, -0.9577000141143799, 2.5151000022888184, -0.8238000273704529, -1.2851999998092651, 3.1505000591278076, 0.7828999757766724, 1.419700026512146, 1.5576000213623047, 4.213399887084961, 1.6983000040054321, 2.1335999965667725, 1.9498000144958496, -0.2240999937057495, 0.8795999884605408, -1.7545000314712524 ]

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

-345.18

null

NIST

kJ/mol

null

-385.656016

kJ/mol

MOPAC_192/PM7_reference

1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone

192

0

1

ON1C(C)(C)CC(=O)CC1(C)C

3.1.0

CC1(C)CC(=O)CC(C)(C)N1O

2024.03.5

CC1(C)CC(=O)CC(C)(C)N1O

20240905

[ "PM7" ]

1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone H=-71.2 HR=NIST

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

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

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

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

-297.9008

null

NIST

kJ/mol

null

-341.150808

kJ/mol

MOPAC_193/PM7_reference

1-Nitroso-4-naphthalenol

193

0

1

O=Nc1ccc(c2c1cccc2)O

3.1.0

O=Nc1ccc(O)c2ccccc12

2024.03.5

C1=CC2=C(C=C1)C(=CC=C2N=O)O

20240905

[ "PM7" ]

1-Nitroso-4-naphthalenol H=17.8 HR=B3LYP

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

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

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

[ 0, 0, 0, 1.3731000423431396, 0, 0, 2.0952999591827393, 0, 1.2170000076293945, 1.4239000082015991, -0.0003000000142492354, 2.414299964904785, 0.0066999997943639755, -0.0008999999845400453, 2.434299945831299, -0.7210000157356262, -0.0005000000237487257, 1.2226999998092651, -2.1526999473571777, -0.000699999975040555, 1.2785999774932861, -2.8185999393463135, -0.00139999995008111, 2.4921998977661133, -2.1094000339508057, -0.0019000000320374966, 3.704699993133545, -0.729200005531311, -0.0015999999595806003, 3.657900094985962, -2.836699962615967, 0.0008999999845400453, 0.021900000050663948, -4.028500080108643, -0.004600000102072954, 0.03790000081062317, -3.9137001037597656, -0.0017000000225380063, 2.5127999782562256, -0.5597000122070312, 0.0003000000142492354, -0.9383999705314636, 1.9255000352859497, 0.0003000000142492354, -0.9398000240325928, 3.182800054550171, 0.0005000000237487257, 1.1881999969482422, 1.9630000591278076, -0.0006000000284984708, 3.3635001182556152, -2.6473000049591064, -0.0027000000700354576, 4.646599769592285, 0.03720000013709068, -0.0024999999441206455, 4.769599914550781, -0.5006999969482422, -0.003100000089034438, 5.603099822998047 ]

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

74.4752

null

B3LYP

kJ/mol

null

52.776976

kJ/mol

MOPAC_194/PM7_reference

1-Adamantanecarboxamide

194

0

1

NC(=O)C1C2CC3CC1CC(C2)C3

3.1.0

NC(=O)C1C2CC3CC(C2)CC1C3

2024.03.5

C1C2CC3CC1CC(C2)C3C(=O)N

20240905

[ "PM7" ]

1-Adamantanecarboxamide H=-76.2 HR=NIST

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

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

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

[ 0, 0, 0, 1.541200041770935, 0, 0, 2.055999994277954, 0, 1.4523999691009521, 1.5398999452590942, 1.2529000043869019, 2.1847000122070312, -0.0017000000225380063, 1.2568000555038452, 2.1830999851226807, -0.4851999878883362, 1.2827999591827393, 0.7153000235557556, -0.5040000081062317, -1.2592999935150146, 0.7257999777793884, -0.38350000977516174, -0.002199999988079071, -1.0462000370025635, 1.9297000169754028, 0.8766000270843506, -0.545199990272522, 1.9185999631881714, -0.8878999948501587, -0.536899983882904, 3.168100118637085, 0.0019000000320374966, 1.4520000219345093, 1.5436999797821045, -1.2573000192642212, 2.180000066757202, 1.9297000169754028, 2.1658999919891357, 1.7032999992370605, 1.916599988937378, 1.2676000595092773, 3.222599983215332, -0.3635999858379364, 2.1596999168395996, 2.72160005569458, -0.5194000005722046, -0.0044999998062849045, 2.896699905395508, -1.9909000396728516, 1.416200041770935, 0.6097000241279602, -0.02810000069439411, 2.164799928665161, 0.19949999451637268, -1.6109999418258667, -1.2960000038146973, 0.7003999948501587, 0.0034000000450760126, -1.2616000175476074, 2.1768999099731445, -0.16099999845027924, -2.164099931716919, 0.19480000436306, 1.9253000020980835, -1.2826999425888062, 3.2146999835968018, 1.92739999294281, -2.166800022125244, 1.6864999532699585, -2.7230000495910645, 0.6305000185966492, 0.04490000009536743, -1.6246999502182007, -0.010999999940395355, 2.9110000133514404, -0.19529999792575836, -0.005200000014156103, 3.9516000747680664, -0.367900013923645, -2.1696999073028564, 2.7012999057769775, -2.5520999431610107, 2.5636000633239746, 1.1536999940872192, -2.0292000770568848, 3.2328999042510986, 1.6674000024795532, -3.5434000492095947, 2.6933000087738037, 1.1171000003814697 ]

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

-318.8208

null

NIST

kJ/mol

null

-299.361016

kJ/mol

MOPAC_195/PM7_reference

1-Adamantol

195

0

1

OC12CC3CC(C2)CC(C1)C3

3.1.0

OC12CC3CC(CC(C3)C1)C2

2024.03.5

C1C2CC3CC1CC(C2)(C3)O

20240905

[ "PM7" ]

1-Adamantol H=-74.3 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 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 8, 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", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

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

-310.8712

null

NIST

kJ/mol

null

-314.846

kJ/mol

MOPAC_196/PM7_reference

1-Adamantyl cyanide

196

0

1

N#CC12CC3CC(C2)CC(C1)C3

3.1.0

N#CC12CC3CC(CC(C3)C1)C2

2024.03.5

C1C2CC3CC1CC(C2)(C3)C#N

20240905

[ "PM7" ]

1-Adamantyl cyanide H=-1.8 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, 1, 1, 1, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 6, 7 ]

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

[ 0, 0, 0, 1.5397000312805176, 0, 0, 2.0569000244140625, 0, 1.4502999782562256, 1.5413999557495117, 1.253600001335144, 2.180500030517578, 0.0017000000225380063, 1.2552000284194946, 2.1816000938415527, -0.5145000219345093, 1.2539000511169434, 0.7310000061988831, -0.5134999752044678, -1.2603000402450562, 0.7192999720573425, -0.3718000054359436, 0.002199999988079071, -1.0492000579833984, 1.9205000400543213, 0.8844000101089478, -0.5400000214576721, 1.92330002784729, -0.8806999921798706, -0.5440999865531921, 3.1700000762939453, 0.0017999999690800905, 1.4483000040054321, 1.5515999794006348, -1.2604999542236328, 2.1751999855041504, 1.9226000308990479, 2.16510009765625, 1.687999963760376, 1.9256999492645264, 1.2799999713897705, 3.2151999473571777, -0.36899998784065247, 2.1633999347686768, 2.7074999809265137, -0.5116999745368958, 0, 2.909899950027466, -1.6181000471115112, 1.280400037765503, 0.71670001745224, -0.17870000004768372, 2.1654000282287598, 0.20640000700950623, 0.005799999926239252, -1.2578999996185303, 2.175299882888794, -1.617799997329712, -1.287600040435791, 0.7045999765396118, -0.1737000048160553, -2.169100046157837, 0.19089999794960022, 1.9365999698638916, -1.2883000373840332, 3.210400104522705, 1.934999942779541, -2.1691999435424805, 1.677299976348877, -1.6160000562667847, -0.0003000000142492354, 2.942199945449829, -0.17080000042915344, -0.0005000000237487257, 3.960700035095215, -0.47769999504089355, -2.4474000930786133, 2.86080002784729, -0.8619999885559082, -3.3915998935699463, 3.4063000679016113 ]

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

-7.5312

null

NIST

kJ/mol

null

3.36812

kJ/mol

MOPAC_197/PM7_reference

1-Adamantyl isocyanide

197

0

1

[C]#[N]C12CC3CC(C2)CC(C1)C3

3.1.0

[C-]#[N+]C12CC3CC(CC(C3)C1)C2

2024.03.5

[C]#[N]C12CC3CC(CC(C3)C1)C2

20240905

[ "PM7" ]

1-Adamantyl isocyanide H=17.48 HR=NIST

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

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

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

[ 0, 0, 0, 1.5398000478744507, 0, 0, 2.0583999156951904, 0, 1.4499000310897827, 1.542199969291687, 1.2529000043869019, 2.180999994277954, 0.002400000113993883, 1.2547999620437622, 2.1826999187469482, -0.5144000053405762, 1.253000020980835, 0.7324000000953674, -0.5145000219345093, -1.260200023651123, 0.7149999737739563, -0.3714999854564667, 0.00430000014603138, -1.0496000051498413, 1.920300006866455, 0.8845999836921692, -0.5401999950408936, 1.9222999811172485, -0.8817999958992004, -0.5430999994277954, 3.171799898147583, 0.004000000189989805, 1.4463000297546387, 1.55840003490448, -1.2608000040054321, 2.1744000911712646, 1.92330002784729, 2.164900064468384, 1.6887999773025513, 1.9258999824523926, 1.2770999670028687, 3.21589994430542, -0.36739999055862427, 2.164299964904785, 2.7077999114990234, -0.5116999745368958, 0.0032999999821186066, 2.913300037384033, -1.6181000471115112, 1.2773000001907349, 0.7196000218391418, -0.179299995303154, 2.1649999618530273, 0.2076999992132187, 0.007699999958276749, -1.2577999830245972, 2.174999952316284, -1.617799997329712, -1.2905999422073364, 0.7041000127792358, -0.17630000412464142, -2.1703999042510986, 0.1899999976158142, 1.9408999681472778, -1.2922999858856201, 3.209199905395508, 1.938099980354309, -2.170599937438965, 1.677899956703186, -1.61489999294281, -0.00139999995008111, 2.947700023651123, -0.17090000212192535, -0.001500000013038516, 3.963200092315674, -0.46720001101493835, -2.428999900817871, 2.8494999408721924, -0.8582000136375427, -3.3912999629974365, 3.405900001525879 ]

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

73.13632

null

NIST

kJ/mol

null

69.713808

kJ/mol

MOPAC_198/PM7_reference

1-Bromo-1,1-difluoroethane

198

0

1

CC(Br)(F)F

3.1.0

CC(F)(F)Br

2024.03.5

CC(F)(F)Br

20240905

[ "PM7" ]

1-Bromo-1,1-difluoroethane H=-113.36 HR=NIST

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

[ 6, 6, 9, 35, 9, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5075000524520874, 0, 0, 2.0404000282287598, 0, 1.2214000225067139, 2.2909998893737793, -1.549299955368042, -0.9391000270843506, 2.033400058746338, 1.0830999612808228, -0.571399986743927, -0.41499999165534973, -0.9035000205039978, 0.4765999913215637, -0.414900004863739, 0.04670000076293945, -1.0204999446868896, -0.4140999913215637, 0.8641999959945679, 0.5486000180244446 ]

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

-474.29824

null

NIST

kJ/mol

null

-475.607832

kJ/mol

MOPAC_199/PM7_reference

1-Bromo-1-chloroethane

199

0

1

CC(Br)Cl

3.1.0

CC(Cl)Br

2024.03.5

CC(Cl)Br

20240905

[ "PM7" ]

1-Bromo-1-chloroethane H=-19.4 HR=NIST

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

[ 6, 6, 17, 35, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5006999969482422, 0, 0, 2.078900098800659, 0, 1.6787999868392944, 2.1963999271392822, -1.5822999477386475, -0.9377999901771545, -0.43299999833106995, -0.8682000041007996, 0.524399995803833, -0.41850000619888306, -0.006800000090152025, -1.0191999673843384, -0.4068000018596649, 0.896399974822998, 0.49799999594688416, 1.958299994468689, 0.8804000020027161, -0.4909999966621399 ]

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

-81.1696

null

NIST

kJ/mol

null

-78.977184

kJ/mol

MOPAC_200/PM7_reference

1-Bromo-2,2,2-trifluoroethane

200

0

1

BrCC(F)(F)F

3.1.0

FC(F)(F)CBr

2024.03.5

C(C(F)(F)F)Br

20240905

[ "PM7" ]

1-Bromo-2,2,2-trifluoroethane H=-166.0 HR=NIST

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

[ 6, 6, 9, 9, 9, 35, 1, 1 ]

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

[ 0, 0, 0, 1.5214999914169312, 0, 0, 2.0683999061584473, 0, 1.2134000062942505, 2.069200038909912, -1.0382000207901, -0.6273999810218811, 2.0388998985290527, 1.0714999437332153, -0.6036999821662903, -0.6743000149726868, -1.5888999700546265, 0.8855999708175659, -0.4108999967575073, 0.010300000198185444, -1.02839994430542, -0.4108000099658966, 0.8801000118255615, 0.5322999954223633 ]

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

-694.544

null

NIST

kJ/mol

null

-684.531688

kJ/mol