Datasets:

molssiai-hub
/

pm7

title stringlengths 21 24	name stringlengths 2 56	mopac-id int64 1 4.62k	net-charge int64 -4 4	spin-multiplicity int64 1 9	openbabel-canonical-smiles stringlengths 0 122	openbabel-version stringclasses 1 value	rdkit-canonical-smiles stringlengths 1 123 ⌀	rdkit-version stringclasses 1 value	oechem-canonical-smiles stringlengths 1 124	oechem-version stringclasses 1 value	mopac-keywords sequencelengths 1 10	description stringlengths 15 97	atomic-indices sequencelengths 1 116	atomic-numbers sequencelengths 1 116	atomic-symbols sequencelengths 1 116	coordinates sequencelengths 3 348	bonds sequencelengths 0 354	enthalpy-of-formation float64 -7,567.6 5.82k ⌀	enthalpy-of-formation-error stringclasses 34 values	enthalpy-of-formation-reference stringclasses 121 values	enthalpy-of-formation-units stringclasses 1 value	ionization-energy float64 -6.44 27.1 ⌀	ionization-energy-error stringclasses 1 value	ionization-energy-reference stringclasses 48 values	ionization-energy-units stringclasses 1 value	entropy float64 155 615 ⌀	entropy-units stringclasses 1 value	constant-pressure-heat-capacity float64 20.8 295 ⌀	constant-pressure-heat-capacity-units stringclasses 1 value	diople-moment float64 0 11.7 ⌀	dipole-moment-reference stringclasses 51 values	dipole-moment-units stringclasses 1 value	mopac-reference-energy float64 -7,593.63 5.8k ⌀	mopac-reference-energy-units stringclasses 1 value
MOPAC_1/PM7_reference	((Me)3SiCH2)4Ti	1	0	1	C[Si](C[Ti](C[Si](C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C)(C)C	3.1.0	C[Si](C)(C)C[Ti](C[Si](C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C	2024.03.5	C[Si](C)(C)C[Ti](C[Si](C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C	20240905	[ "PM7" ]	((Me)3SiCH2)4Ti H=-163.6 HR=WPCT05	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 5...	[ 22, 14, 6, 6, 6, 6, 14, 14, 14, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 1, 1, 1, 1...	[ "Ti", "Si", "C", "C", "C", "C", "Si", "Si", "Si", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"...	[ 0, 0, 0, 3.5134999752044678, 0, 0, 3.7311999797821045, 0, 1.8632999658584595, 3.7327001094818115, 1.7447999715805054, -0.6535999774932861, 4.86899995803833, -1.0715999603271484, -0.743399977684021, 1.8818000555038452, -0.7231000065803528, -0.5166000127792358, -0.6852999925613403,...	[ 1, 58, 1, 1, 6, 1, 1, 57, 1, 1, 59, 1, 2, 5, 1, 2, 4, 1, 2, 6, 1, 2, 3, 1, 3, 12, 1, 3, 11, 1, 3, 10, 1, 4, 13, 1, 4, 15, 1, 4, 14, 1, 5, 17, 1, 5, 18, 1, 5, 16, 1, 6, 19, 1, 6, 20, 1, 7, 25, 1, 7...	-684.5024	null	WPCT05	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-624.989184	kJ/mol
MOPAC_2/PM7_reference	(1-Methylpropyl) benzene	2	0	1	CCC(c1ccccc1)C	3.1.0	CCC(C)c1ccccc1	2024.03.5	CCC(C)C1=CC=CC=C1	20240905	[ "PM7" ]	(1-Methylpropyl) benzene H=-4.17 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.3971999883651733, 0, 0, 2.098299980163574, 0, 1.2029000520706177, 1.40910005569458, -0.0008999999845400453, 2.414599895477295, 0.01600000075995922, -0.0015999999595806003, 2.418600082397461, -0.6870999932289124, -0.0010000000474974513, 1.2157000303268433, -0.7720000147...	[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 11, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 13, 1, 5, 6, 2, 5, 14, 1, 6, 15, 1, 7, 9, 1, 7, 8, 1, 7, 16, 1, 8, 19, 1, 8, 18, 1, 8, 17, 1, 9, 10, 1, 9, 20, 1, 9, ...	-17.44728	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-6.209056	kJ/mol
MOPAC_3/PM7_reference	(1-Methylpropyl) urea	3	0	1	CC(NC(=O)N)CC	3.1.0	CCC(C)NC(N)=O	2024.03.5	CCC(C)NC(=O)N	20240905	[ "PM7" ]	(1-Methylpropyl) urea H=-73.38 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]	[ 6, 7, 1, 6, 7, 1, 1, 8, 1, 6, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1 ]	[ "C", "N", "H", "C", "N", "H", "H", "O", "H", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.3961999416351318, 0, 0, 1.8944000005722046, 0, 0.8776999711990356, 2.066499948501587, 0.7121000289916992, -1.1088000535964966, -0.6025000214576721, -0.47870001196861267, 1.1764999628067017, -0.11129999905824661, -1.1146999597549438, 1.770300030708313, -1.59500002861022...	[ 1, 8, 2, 1, 2, 1, 1, 5, 1, 2, 4, 1, 2, 3, 1, 4, 9, 1, 4, 11, 1, 4, 10, 1, 5, 7, 1, 5, 6, 1, 10, 17, 1, 10, 16, 1, 10, 15, 1, 11, 12, 1, 11, 14, 1, 11, 13, 1, 14, 20, 1, 14, 19, 1, 14, 18, 1 ]	-307.02192	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-295.36948	kJ/mol
MOPAC_4/PM7_reference	(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile	4	0	1	N#CC1CC2CCC1C=C2	3.1.0	N#CC1CC2C=CC1CC2	2024.03.5	C1CC2C=CC1CC2C#N	20240905	[ "PM7" ]	(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile H=36.2 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N" ]	[ 0, 0, 0, 1.5628999471664429, 0, 0, 2.078700065612793, 0, 1.4630999565124512, 0.8730000257492065, 0.08290000259876251, 2.4316000938415527, 0.0843999981880188, 1.378600001335144, 2.114000082015991, -0.4537000060081482, 1.3209999799728394, 0.6687999963760376, -0.4740000069141388, ...	[ 1, 9, 1, 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 11, 1, 2, 10, 1, 2, 3, 1, 3, 13, 1, 3, 12, 1, 3, 4, 1, 4, 5, 1, 4, 8, 1, 4, 14, 1, 5, 6, 1, 5, 16, 1, 5, 15, 1, 6, 18, 1, 6, 17, 1, 7, 19, 1, 7, 8, 2, 8, 2...	151.4608	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	143.498648	kJ/mol
MOPAC_5/PM7_reference	(1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile	5	0	1	N#CC1CC2CCC1C=C2	3.1.0	N#CC1CC2C=CC1CC2	2024.03.5	C1CC2C=CC1CC2C#N	20240905	[ "PM7" ]	(1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile H=36.6 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N" ]	[ 0, 0, 0, 1.562999963760376, 0, 0, 2.076900005340576, 0, 1.4639999866485596, 0.8715000152587891, -0.07670000195503235, 2.4326000213623047, 0.010499999858438969, 1.195199966430664, 2.2274999618530273, -0.5016000270843506, 1.243499994277954, 0.7731999754905701, -0.42340001463890076,...	[ 1, 9, 1, 1, 2, 1, 1, 7, 1, 1, 6, 1, 2, 11, 1, 2, 10, 1, 2, 3, 1, 3, 12, 1, 3, 13, 1, 3, 4, 1, 4, 8, 1, 4, 5, 1, 4, 14, 1, 5, 6, 1, 5, 16, 1, 5, 15, 1, 6, 18, 1, 6, 17, 1, 7, 19, 1, 7, 8, 2, 8, 2...	153.1344	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	142.703688	kJ/mol
MOPAC_6/PM7_reference	(2-Methylpropyl) benzene	6	0	1	CC(Cc1ccccc1)C	3.1.0	CC(C)Cc1ccccc1	2024.03.5	CC(C)CC1=CC=CC=C1	20240905	[ "PM7" ]	(2-Methylpropyl) benzene H=-5.15 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]	[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6 ]	[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C" ]	[ -0.014299999922513962, -0.0026000000070780516, 0.006000000052154064, 1.3707000017166138, 0.08529999852180481, 0.13009999692440033, 1.937600016593933, 1.0041999816894531, 1.0155999660491943, 1.1083999872207642, 1.8349000215530396, 1.774399995803833, -0.275299996137619, 1.7450000047683716, ...	[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 11, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 13, 1, 5, 6, 2, 5, 14, 1, 6, 15, 1, 8, 12, 1, 9, 12, 1, 10, 22, 1, 12, 22, 1, 16, 23, 1, 17, 23, 1, 18, 23, 1, 19, 24, 1,...	-21.5476	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-11.42232	kJ/mol
MOPAC_7/PM7_reference	(2.2)Metaparacyclophane	7	0	1	c1cc2CCc3ccc(CCc(c1)c2)cc3	3.1.0	c1cc2cc(c1)CCc1ccc(cc1)CC2	2024.03.5	C1CC2=CC(=CC=C2)CCC3=CC=C1C=C3	20240905	[ "PM7" ]	(2.2)Metaparacyclophane H=52.18 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.3961000442504883, 0, 0, 2.0762999057769775, 0, 1.222000002861023, 1.3894000053405762, -0.2409999966621399, 2.4154999256134033, -0.0066999997943639755, -0.24310000240802765, 2.408799886703491, -0.6934999823570251, -0.08250000327825546, 1.2065999507904053, 1.595299959182...	[ 1, 31, 1, 1, 2, 2, 1, 6, 1, 2, 14, 1, 2, 3, 1, 3, 18, 1, 3, 4, 2, 4, 5, 1, 4, 15, 1, 5, 6, 2, 5, 19, 1, 6, 20, 1, 7, 8, 2, 7, 32, 1, 7, 12, 1, 8, 13, 1, 8, 9, 1, 9, 21, 1, 9, 10, 2, 10, 17, 1, 10,...	218.32112	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	181.204856	kJ/mol
MOPAC_8/PM7_reference	(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane	8	0	1	CC1CC(C)OC(O1)C	3.1.0	CC1CC(C)OC(C)O1	2024.03.5	CC1CC(C)OC(C)O1	20240905	[ "PM7" ]	(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane H=-106.8 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]	[ 6, 6, 6, 6, 8, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "O", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.526900053024292, 0, 0, 2.1078999042510986, 0, 1.420199990272522, 3.61299991607666, 0.2816999852657318, 1.3322999477386475, 3.827199935913086, 1.479599952697754, 0.597100019454956, 3.259000062942505, 1.4697999954223633, -0.6951000094413757, 1.871000051498413, 1.215600...	[ 1, 10, 1, 1, 2, 1, 1, 11, 1, 1, 12, 1, 2, 7, 1, 2, 13, 1, 2, 3, 1, 3, 4, 1, 3, 14, 1, 3, 15, 1, 4, 5, 1, 4, 16, 1, 4, 8, 1, 5, 6, 1, 6, 17, 1, 6, 9, 1, 6, 7, 1, 8, 19, 1, 8, 18, 1, 8, 20, 1, 9, ...	-446.8512	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-467.524344	kJ/mol
MOPAC_9/PM7_reference	(CH3O)(C2H5O)SO	9	0	1	CCOS(=O)OC	3.1.0	CCO[S+2](=O)OC	2024.03.5	CCOS(=O)OC	20240905	[ "PM7" ]	(CH3O)(C2H5O)SO HR=WHSMC03 H=-125.2	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]	[ 16, 8, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "S", "O", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.6741000413894653, 0, 0, -0.2590999901294708, 1.631500005722046, 0, -0.37070000171661377, -0.5410000085830688, 1.3066999912261963, 2.4291000366210938, -0.21570000052452087, 1.1642999649047852, 0.05270000174641609, 2.5292999744415283, 1.0371999740600586, -0.9031000137329...	[ 1, 2, 1, 1, 3, 1, 1, 4, 2, 2, 5, 1, 3, 6, 1, 5, 10, 1, 5, 8, 1, 5, 9, 1, 6, 12, 1, 6, 11, 1, 6, 7, 1, 7, 13, 1, 7, 14, 1, 7, 15, 1 ]	-523.8368	null	WHSMC03	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-536.259096	kJ/mol
MOPAC_10/PM7_reference	(Au(CH3)2(CN))4	10	0	1	C[Au]1(C)[N][C][Au](C)(C)[N][C][Au]([N][C][Au]([N][C]1)(C)C)(C)C	3.1.0	C[Au]1(C)[C-2][N-][Au](C)(C)[C-2][N-][Au](C)(C)[C-2][N-][Au](C)(C)[C-2][N-]1	2024.03.5	C[Au]1(C)[C][N][Au](C)(C)[C][N][Au](C)(C)[C][N][Au](C)(C)[C][N]1	20240905	[ "PM7" ]	(Au(CH3)2(CN))4 H=362.7 HR=PW91D NOSCALE	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 ]	[ 79, 79, 79, 79, 6, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "Au", "Au", "Au", "Au", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 5.380099773406982, 0, 0, 5.383500099182129, 0, 5.383600234985352, 0.007499999832361937, -0.2671000063419342, 5.375199794769287, 2.1733999252319336, -0.0013000000035390258, 0.012000000104308128, 0.027699999511241913, -0.11230000108480453, 2.035900115966797, 5.481100082397...	[ 1, 13, 1, 1, 14, 1, 1, 5, 1, 1, 6, 1, 2, 7, 1, 2, 8, 1, 2, 18, 1, 2, 10, 1, 3, 19, 1, 3, 11, 1, 3, 9, 1, 3, 15, 1, 4, 12, 1, 4, 20, 1, 4, 16, 1, 4, 17, 1, 5, 18, 1, 6, 12, 1, 7, 27, 1, 7, 29, 1, 7...	1,517.5368	null	PW91D	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	1,511.022312	kJ/mol
MOPAC_11/PM7_reference	(C2H4)(PO4H)-OMe, anion	11	-1	1	[O][P-]1(O)(OC)OCCO1	3.1.0	CO[P+2]1([O-])(O)OCCO1	2024.03.5	COP1(O)([O])OCCO1	20240905	[ "CHARGE=-1", "PM7" ]	(C2H4)(PO4H)-OMe, anion H=-328.6 HR=PW91D	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]	[ 15, 8, 6, 6, 8, 8, 8, 8, 1, 1, 6, 1, 1, 1, 1, 1, 1 ]	[ "P", "O", "C", "C", "O", "O", "O", "O", "H", "H", "C", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.492900013923645, 0, 0, -1.5831999778747559, 0, -2.121999979019165, -1.1450999975204468, -1.4747999906539917, -1.905400037765503, -0.29010000824928284, 1.4263999462127686, 0.9412000179290771, -0.9713000059127808, 0.7904999852180481, -1.1174999475479126, -0.8292999863624...	[ 1, 6, 1, 1, 8, 1, 1, 2, 1, 1, 5, 1, 1, 7, 1, 3, 9, 1, 3, 10, 1, 3, 4, 1, 3, 6, 1, 4, 13, 1, 4, 12, 1, 4, 8, 1, 5, 11, 1, 7, 14, 1, 11, 15, 1, 11, 17, 1, 11, 16, 1 ]	-1,374.8624	null	PW91D	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-1,275.902432	kJ/mol
MOPAC_12/PM7_reference	(C2H4)(PO4H2)-OH	12	0	1	OP1(O)(O)OCCO1	3.1.0	O[P+2]1(O)(O)OCCO1	2024.03.5	C1COP(O)(O)(O)O1	20240905	[ "PM7" ]	(C2H4)(PO4H2)-OH H=-286.3 HR=PW91D	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]	[ 15, 8, 8, 8, 8, 8, 1, 1, 1, 6, 6, 1, 1, 1, 1 ]	[ "P", "O", "O", "O", "O", "O", "H", "H", "H", "C", "C", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.6081000566482544, 0, 0, -0.013899999670684338, 0, -1.715000033378601, -0.6700999736785889, 1.4709999561309814, 0.008299999870359898, -0.9085999727249146, -1.3553999662399292, 0.0494999997317791, 0.00419999985024333, -0.07329999655485153, 1.6491999626159668, 1.946400046...	[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 1, 6, 1, 2, 7, 1, 3, 10, 1, 4, 8, 1, 5, 11, 1, 6, 9, 1, 10, 13, 1, 10, 12, 1, 10, 11, 1, 11, 15, 1, 11, 14, 1 ]	-1,197.8792	null	PW91D	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-1,204.372768	kJ/mol
MOPAC_13/PM7_reference	(C2H4)PO4H	13	0	1	OP1(=O)OCCO1	3.1.0	O=[P+2]1(O)OCCO1	2024.03.5	C1COP(=O)(O)O1	20240905	[ "PM7" ]	(C2H4)PO4H H=-227.4 HR=PW91D	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]	[ 15, 8, 8, 8, 8, 1, 6, 6, 1, 1, 1, 1 ]	[ "P", "O", "O", "O", "O", "H", "C", "C", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.5857000350952148, 0, 0, -0.4366999864578247, 0, -1.561900019645691, -0.5091999769210815, 1.0679999589920044, 0.829800009727478, -0.43869999051094055, -1.5126999616622925, 0.38670000433921814, 1.9490000009536743, -0.756600022315979, -0.5820000171661377, -1.0094000101089...	[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 2, 2, 6, 1, 3, 7, 1, 5, 8, 1, 7, 10, 1, 7, 9, 1, 7, 8, 1, 8, 11, 1, 8, 12, 1 ]	-951.4416	null	PW91D	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-995.62464	kJ/mol
MOPAC_14/PM7_reference	(C2H5S)2	14	0	1	CCSSCC	3.1.0	CCSSCC	2024.03.5	CCSSCC	20240905	[ "PM7" ]	(C2H5S)2 H=-17.8 HR=MM1963	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]	[ 6, 6, 16, 16, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "S", "S", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.5188000202178955, 0, 0, 2.091900110244751, 0, 1.750100016593933, 4.0858001708984375, -0.08959999680519104, 1.7604000568389893, 4.745500087738037, 1.6269999742507935, 1.6601999998092651, 6.259799957275391, 1.556399941444397, 1.7515000104904175, 6.696499824523926, 2.56...	[ 1, 14, 1, 1, 2, 1, 1, 15, 1, 1, 16, 1, 2, 13, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 4, 5, 1, 5, 11, 1, 5, 6, 1, 5, 10, 1, 6, 8, 1, 6, 7, 1, 6, 9, 1 ]	-74.4752	null	MM1963	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-74.316208	kJ/mol
MOPAC_15/PM7_reference	(C6H5)-Se-Se-(C6H5)	15	0	1	c1ccc(cc1)[Se][Se]c1ccccc1	3.1.0	c1ccc([Se][Se]c2ccccc2)cc1	2024.03.5	C1=CC=C(C=C1)[Se][Se]C2=CC=CC=C2	20240905	[ "PM7" ]	(C6H5)-Se-Se-(C6H5) H=56.72 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 34, 34, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Se", "Se", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.3941999673843384, 0, 0, 2.091200113296509, 0, 1.207900047302246, 1.3960000276565552, 0.01209999993443489, 2.4158999919891357, 0.0012000000569969416, 0.01140000019222498, 2.416300058364868, -0.6862999796867371, -0.0013000000035390258, 1.2085000276565552, -1.549299955368...	[ 1, 15, 1, 1, 2, 2, 1, 6, 1, 2, 16, 1, 2, 3, 1, 3, 17, 1, 3, 4, 2, 4, 5, 1, 4, 18, 1, 5, 6, 2, 5, 19, 1, 6, 13, 1, 7, 12, 2, 7, 20, 1, 7, 8, 1, 8, 9, 2, 8, 21, 1, 9, 10, 1, 9, 22, 1, 10, 11, 2, 10,...	237.31648	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	244.395808	kJ/mol
MOPAC_16/PM7_reference	(C6H5)3Ge-O-Ge(c6h5)3	16	0	1	c1ccc(cc1)[Ge](c1ccccc1)(c1ccccc1)O[Ge](c1ccccc1)(c1ccccc1)c1ccccc1	3.1.0	c1ccc([Ge](O[Ge](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	2024.03.5	C1=CC=C(C=C1)[Ge](C2=CC=CC=C2)(C3=CC=CC=C3)O[Ge](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6	20240905	[ "PM7" ]	(C6H5)3Ge-O-Ge(c6h5)3 H=61.9 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 5...	[ 6, 6, 6, 6, 6, 6, 32, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 32, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, ...	[ "C", "C", "C", "C", "C", "C", "Ge", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Ge", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", ...	[ 0, 0, 0, 1.3869999647140503, 0, 0, 2.056999921798706, 0, 1.2235000133514404, 1.3308000564575195, -0.003700000001117587, 2.4144999980926514, -0.06340000033378601, -0.0034000000450760126, 2.390000104904175, -0.7419000267982483, 0.000699999975040555, 1.169800043106079, -0.8562999963...	[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 40, 1, 2, 3, 1, 3, 41, 1, 3, 4, 2, 4, 5, 1, 4, 42, 1, 5, 6, 2, 5, 43, 1, 6, 44, 1, 7, 39, 1, 7, 15, 1, 7, 8, 1, 8, 9, 2, 8, 13, 1, 9, 10, 1, 9, 45, 1, 10, 46, 1, 10, ...	258.9896	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	316.60328	kJ/mol
MOPAC_17/PM7_reference	(C6H5)3Sn-O-Sn(c6h5)3	17	0	1	c1ccc(cc1)[Sn](c1ccccc1)(c1ccccc1)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	3.1.0	c1ccc([Sn](O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1	2024.03.5	C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)O[Sn](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6	20240905	[ "PM7" ]	(C6H5)3Sn-O-Sn(c6h5)3 H=147.9 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 5...	[ 6, 6, 6, 6, 6, 6, 50, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 50, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, ...	[ "C", "C", "C", "C", "C", "C", "Sn", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Sn", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", ...	[ 0, 0, 0, 1.3967000246047974, 0, 0, 2.1112000942230225, 0, 1.1979999542236328, 1.4332000017166138, -0.006300000008195639, 2.4149999618530273, 0.040800001472234726, -0.010200000368058681, 2.4251999855041504, -0.6694999933242798, -0.005499999970197678, 1.2233999967575073, -1.0405999...	[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 40, 1, 2, 3, 1, 3, 41, 1, 3, 4, 2, 4, 5, 1, 4, 42, 1, 5, 6, 2, 5, 43, 1, 6, 44, 1, 7, 39, 1, 7, 15, 1, 7, 8, 1, 8, 13, 2, 8, 9, 1, 9, 10, 2, 9, 45, 1, 10, 11, 1, 10, ...	618.8136	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	560.36312	kJ/mol
MOPAC_18/PM7_reference	(CH3)2O-BF3	18	0	1	FB(F)F.COC	3.1.0	COC.FB(F)F	2024.03.5	B(F)(F)F.COC	20240905	[ "PM7" ]	(CH3)2O-BF3 H=-328.2 HR=HLKS1979	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]	[ 8, 6, 6, 1, 1, 1, 1, 1, 1, 5, 9, 9, 9 ]	[ "O", "C", "C", "H", "H", "H", "H", "H", "H", "B", "F", "F", "F" ]	[ 0, 0, 0, 1.4146000146865845, 0, 0, -0.5557000041007996, 0, -1.3007999658584595, 1.6607999801635742, 0.0010999999940395355, 1.0700000524520874, -1.6367000341415405, 0.0006000000284984708, -1.1065000295639038, 1.80840003490448, -0.9017000198364258, -0.47859999537467957, 1.808799982...	[ 1, 3, 1, 1, 2, 1, 2, 7, 1, 2, 6, 1, 2, 4, 1, 3, 9, 1, 3, 8, 1, 3, 5, 1, 10, 13, 1, 10, 11, 1, 10, 12, 1 ]	-1,373.1888	null	HLKS1979	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-1,327.81332	kJ/mol
MOPAC_19/PM7_reference	(CH3)2P=NEt	19	0	1	CC[N][P](C)(C)C	3.1.0	CC[N-][P+](C)(C)C	2024.03.5	CC[N][P](C)(C)C	20240905	[ "PM7" ]	(CH3)2P=NEt H=-24.6 HR=WHSMC03	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]	[ 15, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "P", "C", "C", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.8636000156402588, 0, 0, -0.39750000834465027, 0, -1.8210999965667725, -0.5202000141143799, -1.6349999904632568, 0.644599974155426, -0.757099986076355, 1.034000039100647, 0.9406999945640564, -0.669700026512146, 2.5074000358581543, 0.8271999955177307, -1.5508999824523926...	[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 2, 9, 1, 2, 10, 1, 2, 8, 1, 3, 11, 1, 3, 13, 1, 3, 12, 1, 4, 15, 1, 4, 14, 1, 4, 16, 1, 5, 6, 1, 6, 18, 1, 6, 17, 1, 6, 7, 1, 7, 19, 1, 7, 21, 1, 7, 20, 1 ]	-102.9264	null	WHSMC03	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-87.36192	kJ/mol
MOPAC_20/PM7_reference	(CH3)2S-BH3	20	0	1	[BH3][S](C)C	3.1.0	null	2024.03.5	[BH3][S](C)C	20240905	[ "PM7" ]	(CH3)2S-BH3 H=-10.6 HR=WEPS1982	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]	[ 16, 6, 6, 1, 1, 1, 1, 1, 1, 5, 1, 1, 1 ]	[ "S", "C", "C", "H", "H", "H", "H", "H", "H", "B", "H", "H", "H" ]	[ 0, 0, 0, 1.8121999502182007, 0, 0, -0.3605000078678131, 0, -1.7762999534606934, 2.177799940109253, 0.038600001484155655, 1.037600040435791, -1.4501999616622925, 0.03590000048279762, -1.927899956703186, 2.211699962615967, -0.9150999784469604, -0.4528000056743622, 2.254600048065185...	[ 1, 3, 1, 1, 2, 1, 1, 10, 1, 2, 7, 1, 2, 6, 1, 2, 4, 1, 3, 9, 1, 3, 8, 1, 3, 5, 1, 10, 12, 1, 10, 13, 1, 10, 11, 1 ]	-44.3504	null	WEPS1982	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-88.600384	kJ/mol
MOPAC_21/PM7_reference	(CH3)2S=S	21	0	1	C[S]([S])C	3.1.0	C[S+](C)[S-]	2024.03.5	C[S](C)[S]	20240905	[ "PM7" ]	(CH3)2S=S H=4.0 HR=WHSMC03	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]	[ 16, 16, 6, 6, 1, 1, 1, 1, 1, 1 ]	[ "S", "S", "C", "C", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.930999994277954, 0, 0, -0.5957000255584717, 0, -1.72160005569458, -0.595300018787384, -1.6496000289916992, 0.49309998750686646, -0.16869999468326569, -0.7975000143051147, -2.339900016784668, -1.6851999759674072, -0.09260000288486481, -1.7548999786376953, -0.33000001311...	[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 3, 5, 1, 3, 7, 1, 3, 6, 1, 4, 9, 1, 4, 8, 1, 4, 10, 1 ]	16.736	null	WHSMC03	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	11.782144	kJ/mol
MOPAC_22/PM7_reference	(CH3)3P=NEt	22	0	1	CC[N][P](C)(C)C	3.1.0	CC[N-][P+](C)(C)C	2024.03.5	CC[N][P](C)(C)C	20240905	[ "PM7" ]	(CH3)3P=NEt H=-24.6 HR=WHSMC03	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]	[ 15, 6, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "P", "C", "C", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.8636000156402588, 0, 0, -0.39750000834465027, 0, -1.8210999965667725, -0.5202000141143799, -1.6349999904632568, 0.644599974155426, -0.757099986076355, 1.034000039100647, 0.9406999945640564, -0.669700026512146, 2.5074000358581543, 0.8271999955177307, -1.5508999824523926...	[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 2, 9, 1, 2, 10, 1, 2, 8, 1, 3, 11, 1, 3, 13, 1, 3, 12, 1, 4, 15, 1, 4, 14, 1, 4, 16, 1, 5, 6, 1, 6, 18, 1, 6, 17, 1, 6, 7, 1, 7, 19, 1, 7, 21, 1, 7, 20, 1 ]	-102.9264	null	WHSMC03	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-87.36192	kJ/mol
MOPAC_23/PM7_reference	(CH3CH2)2O-BF3	23	0	1	FB(F)F.CCOCC	3.1.0	CCOCC.FB(F)F	2024.03.5	B(F)(F)F.CCOCC	20240905	[ "PM7" ]	(CH3CH2)2O-BF3 H=-343.8 HR=WEPS1982	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]	[ 8, 6, 6, 6, 6, 1, 1, 1, 1, 5, 9, 9, 9, 1, 1, 1, 1, 1, 1 ]	[ "O", "C", "C", "C", "C", "H", "H", "H", "H", "B", "F", "F", "F", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.454300045967102, 0, 0, -0.5598000288009644, 0, -1.336400032043457, 1.9047000408172607, -1.4217000007629395, -0.2904999852180481, -0.45669999718666077, 1.3243000507354736, -2.0599000453948975, 1.8365999460220337, 0.7372999787330627, -0.7265999913215637, 1.75839996337890...	[ 1, 3, 1, 1, 2, 1, 2, 6, 1, 2, 4, 1, 2, 7, 1, 3, 5, 1, 3, 9, 1, 3, 8, 1, 4, 14, 1, 4, 15, 1, 4, 16, 1, 5, 18, 1, 5, 17, 1, 5, 19, 1, 10, 13, 1, 10, 12, 1, 10, 11, 1 ]	-1,438.4592	null	WEPS1982	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-1,457.34996	kJ/mol
MOPAC_24/PM7_reference	(CH3CH2)2S-BH3	24	0	1	CC[S](CC)[BH3]	3.1.0	null	2024.03.5	[BH3][S](CC)CC	20240905	[ "PM7" ]	(CH3CH2)2S-BH3 H=-30.5 HR=WEPS1982	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]	[ 16, 6, 6, 6, 6, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "S", "C", "C", "C", "C", "H", "H", "H", "H", "B", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.8387999534606934, 0, 0, -0.40290001034736633, 0, -1.792099952697754, 2.3724000453948975, -1.3920999765396118, 0.2849999964237213, -0.07370000332593918, -1.329800009727478, -2.4435999393463135, 2.2323999404907227, 0.3849000036716461, -0.9591000080108643, 2.1925001144409...	[ 1, 3, 1, 1, 2, 1, 1, 10, 1, 2, 6, 1, 2, 4, 1, 2, 7, 1, 3, 5, 1, 3, 8, 1, 3, 9, 1, 4, 15, 1, 4, 16, 1, 4, 14, 1, 5, 19, 1, 5, 17, 1, 5, 18, 1, 10, 12, 1, 10, 13, 1, 10, 11, 1 ]	-127.612	null	WEPS1982	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-137.452768	kJ/mol
MOPAC_25/PM7_reference	(CH3O)3SO	25	0	2	COS(OC)(OC)[O]	3.1.0	CO[S+2]([O-])(OC)OC	2024.03.5	COS([O])(OC)OC	20240905	[ "PM7" ]	(CH3O)3SO HR=WHSMC03 H=-164.1	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]	[ 16, 8, 8, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "S", "O", "O", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.6548999547958374, 0, 0, -0.4691999852657318, 0, -1.382099986076355, -0.5752000212669373, 1.3568999767303467, 0.7533000111579895, -0.5709999799728394, -1.3601000308990479, 0.7505000233650208, 2.4412999153137207, 0.0044999998062849045, -1.166700005531311, -1.379899978637...	[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 6, 1, 4, 8, 1, 5, 7, 1, 6, 9, 1, 6, 10, 1, 6, 11, 1, 7, 12, 1, 7, 13, 1, 7, 14, 1, 8, 16, 1, 8, 15, 1, 8, 17, 1 ]	-686.5944	null	WHSMC03	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-624.71304	kJ/mol
MOPAC_26/PM7_reference	(Cp)2Cr2(NO)4	26	0	1	[O][N][Cr]1(C2C=CC=C2)N([O])[Cr](N1[O])([N][O])C1C=CC=C1	3.1.0	[O-][N-][Cr]1(C2C=CC=C2)N([O-])[Cr]([N-][O-])(C2C=CC=C2)N1[O-]	2024.03.5	C1=CC(C=C1)[Cr]2([N][O])N([O])[Cr](C3C=CC=C3)([N][O])N2[O]	20240905	[ "UHF", "PULAY", "PM7" ]	(Cp)2Cr2(NO)4 H=-29.0 HR=PW91D	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]	[ 24, 7, 7, 8, 24, 7, 6, 6, 7, 6, 6, 6, 8, 8, 1, 8, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]	[ "Cr", "N", "N", "O", "Cr", "N", "C", "C", "N", "C", "C", "C", "O", "O", "H", "O", "H", "H", "H", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 2.3118999004364014, 0, 0, -0.09520000219345093, 0, -1.7080999612808228, 2.388200044631958, 1.1956000328063965, -0.14830000698566437, 2.4655001163482666, -1.7819000482559204, 0.18520000576972961, 2.538300037384033, -1.7589000463485718, 1.8945000171661377, -0.2221000045537...	[ 1, 3, 1, 1, 2, 1, 1, 9, 1, 1, 10, 1, 2, 4, 1, 2, 5, 1, 3, 16, 1, 5, 23, 1, 5, 9, 1, 5, 6, 1, 6, 13, 1, 7, 8, 2, 7, 15, 1, 7, 12, 1, 8, 18, 1, 8, 10, 1, 9, 14, 1, 10, 19, 1, 10, 11, 1, 11, 12, 2, 1...	-121.336	null	PW91D	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-245.592432	kJ/mol
MOPAC_27/PM7_reference	(Dimethylamino) acetonitrile	27	0	1	CN(CC#N)C	3.1.0	CN(C)CC#N	2024.03.5	CN(C)CC#N	20240905	[ "PM7" ]	(Dimethylamino) acetonitrile H=27.34 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]	[ 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "N", "C", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.1557999849319458, 0, 0, 2.611299991607666, 0, 0.016200000420212746, 3.112499952316284, -0.39169999957084656, -1.3282999992370605, 2.8575000762939453, 0.6744999885559082, -2.3187999725341797, 4.5543999671936035, -0.7092000246047974, -1.260699987411499, 2.972100019454956...	[ 1, 2, 3, 2, 3, 1, 3, 4, 1, 3, 8, 1, 3, 7, 1, 4, 5, 1, 4, 6, 1, 5, 11, 1, 5, 9, 1, 5, 10, 1, 6, 14, 1, 6, 13, 1, 6, 12, 1 ]	114.39056	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	118.089216	kJ/mol
MOPAC_28/PM7_reference	(E)-1,3,5-Hexatriene	28	0	1	C=CC=CC=C	3.1.0	C=CC=CC=C	2024.03.5	C=CC=CC=C	20240905	[ "PM7" ]	(E)-1,3,5-Hexatriene H=40.1 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]	[ 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ "H", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.0788999795913696, 0, 0, 1.8228000402450562, 0, 1.1109000444412231, 1.2417999505996704, 0.00019999999494757503, 2.446199893951416, 1.9931000471115112, 0, 3.561000108718872, 1.409999966621399, 0.0005000000237487257, 4.895599842071533, 2.151400089263916, 0.0001999999949...	[ 1, 2, 1, 2, 8, 1, 2, 3, 2, 3, 9, 1, 3, 4, 1, 4, 10, 1, 4, 5, 2, 5, 11, 1, 5, 6, 1, 6, 12, 1, 6, 7, 2, 7, 13, 1, 7, 14, 1 ]	167.7784	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	167.406024	kJ/mol
MOPAC_29/PM7_reference	(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene	29	0	1	CC=CS(=O)(=O)c1ccc(cc1)C	3.1.0	CC=C[S+4](=O)(=O)c1ccc(C)cc1	2024.03.5	CC=CS(=O)(=O)C1=CC=C(C)C=C1	20240905	[ "PM7" ]	(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene H=-49.9 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]	[ 6, 6, 6, 6, 6, 6, 6, 16, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "S", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ -0.07349999994039536, 0.1665000021457672, 0.20880000293254852, 1.267300009727478, 0.2651999890804291, 0.5691999793052673, 2.0989999771118164, 1.1924999952316284, -0.06719999760389328, 1.5784000158309937, 2.0130999088287354, -1.0702999830245972, 0.23510000109672546, 1.9133000373840332, -1...	[ 1, 6, 2, 1, 2, 1, 1, 14, 1, 2, 3, 2, 2, 15, 1, 3, 4, 1, 3, 7, 1, 4, 16, 1, 4, 5, 2, 5, 17, 1, 5, 6, 1, 6, 8, 1, 7, 18, 1, 7, 19, 1, 7, 20, 1, 8, 9, 2, 8, 10, 2, 8, 11, 1, 11, 12, 2, 11, 21, 1, 12,...	-208.7816	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-235.990152	kJ/mol
MOPAC_30/PM7_reference	(E)-2,2,5,5-Tetramethyl-3-hexene	30	0	1	CC(C=CC(C)(C)C)(C)C	3.1.0	CC(C)(C)C=CC(C)(C)C	2024.03.5	CC(C)(C)C=CC(C)(C)C	20240905	[ "PM7" ]	(E)-2,2,5,5-Tetramethyl-3-hexene H=-39.9 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.5403000116348267, 0, 0, 1.9967999458312988, 0, 1.4362000226974487, 2.3684000968933105, 1.083799958229065, 2.1191000938415527, 2.8254001140594482, 1.083799958229065, 3.554800033569336, 4.365499973297119, 1.0913000106811523, 3.5559000968933105, 2.0525999069213867, 1.21...	[ 1, 13, 1, 1, 2, 1, 1, 11, 1, 1, 12, 1, 2, 7, 1, 2, 8, 1, 2, 3, 1, 3, 14, 1, 3, 4, 2, 4, 15, 1, 4, 5, 1, 5, 6, 1, 5, 10, 1, 5, 9, 1, 6, 17, 1, 6, 16, 1, 6, 18, 1, 7, 21, 1, 7, 20, 1, 7, 19, 1, 8, ...	-166.9416	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-153.519328	kJ/mol
MOPAC_31/PM7_reference	(E)-2-Butenenitrile	31	0	1	CC=CC#N	3.1.0	CC=CC#N	2024.03.5	CC=CC#N	20240905	[ "PM7" ]	(E)-2-Butenenitrile H=33.63 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]	[ 6, 6, 6, 7, 6, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "N", "C", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.4843000173568726, 0, 0, 3.6214001178741455, 0, 1.1233999729156494, 4.779799938201904, 0, 1.1324000358581543, 2.2053000926971436, 0, 1.1318000555038452, -0.4081000089645386, 0.8841999769210815, 0.5163000226020813, -0.4081000089645386, -0.8827999830245972, 0.51870000...	[ 1, 10, 1, 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 8, 1, 2, 5, 2, 3, 5, 1, 3, 4, 3, 5, 9, 1 ]	140.70792	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	138.42764	kJ/mol
MOPAC_32/PM7_reference	(E)-3,4-Di-tert-butyl-3-hexene	32	0	1	CCC(=C(C(C)(C)C)CC)C(C)(C)C	3.1.0	CCC(=C(CC)C(C)(C)C)C(C)(C)C	2024.03.5	CCC(=C(CC)C(C)(C)C)C(C)(C)C	20240905	[ "PM7" ]	(E)-3,4-Di-tert-butyl-3-hexene H=-40.22 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ -0.06360000371932983, 0.06419999897480011, 0.07649999856948853, 1.4656000137329102, 0.07240000367164612, -0.0471000000834465, 2.020900011062622, 1.4738999605178833, -0.036400001496076584, 2.5689001083374023, 2.018199920654297, 1.073799967765808, 3.122299909591675, 3.4203999042510986, 1.0...	[ 1, 14, 1, 1, 2, 1, 1, 15, 1, 1, 16, 1, 2, 18, 1, 2, 3, 1, 2, 17, 1, 3, 10, 1, 3, 4, 2, 4, 5, 1, 4, 6, 1, 5, 21, 1, 5, 20, 1, 5, 19, 1, 6, 9, 1, 6, 8, 1, 6, 7, 1, 7, 22, 1, 7, 23, 1, 7, 24, 1, 8, ...	-168.28048	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-197.71492	kJ/mol
MOPAC_33/PM7_reference	(E)-3-(Methylamino)-1-phenyl-but-2-enone	33	0	1	C[NH]=C([CH]C(=O)c1ccccc1)C	3.1.0	C[NH+]=C(C)[CH-]C(=O)c1ccccc1	2024.03.5	CC(=[NH]C)[CH]C(=O)C1=CC=CC=C1	20240905	[ "PM7" ]	(E)-3-(Methylamino)-1-phenyl-but-2-enone H=-12.8 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.3944000005722046, 0, 0, 2.0913000106811523, 0, 1.2067999839782715, 1.3875000476837158, 0.000699999975040555, 2.410099983215332, -0.007000000216066837, -0.014000000432133675, 2.413300037384033, -0.7009000182151794, -0.007199999876320362, 1.2051000595092773, 2.1080000400...	[ 1, 14, 1, 1, 2, 2, 1, 6, 1, 2, 15, 1, 2, 3, 1, 3, 16, 1, 3, 4, 2, 4, 5, 1, 4, 7, 1, 5, 6, 2, 5, 17, 1, 6, 18, 1, 7, 8, 1, 7, 13, 2, 8, 19, 1, 8, 9, 1, 9, 10, 2, 9, 12, 1, 10, 11, 1, 10, 20, 1, 11,...	-53.5552	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-45.530288	kJ/mol
MOPAC_34/PM7_reference	(MeCN)7.Br(-)	34	-1	1	CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.[Br-]	3.1.0	Br.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N	2024.03.5	CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.[Br]	20240905	[ "CHARGE=-1", "PM7" ]	(MeCN)7.Br(-) H=7.0 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]	[ 35, 7, 7, 7, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "Br", "N", "N", "N", "N", "N", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 4.098999977111816, 0, 0, 2.527600049972534, 0, -4.23769998550415, 0.9789999723434448, -4.029300212860107, 0.3249000012874603, -3.9800000190734863, 2.927999973297119, 1.1958999633789062, -0.3248000144958496, -2.106300115585327, 3.785900115966797, 0.2669000029563904, 2.0...	[ 2, 10, 3, 3, 9, 3, 4, 15, 3, 5, 14, 3, 6, 13, 3, 7, 12, 3, 8, 11, 3, 9, 17, 1, 10, 18, 1, 11, 19, 1, 12, 20, 1, 13, 21, 1, 14, 22, 1, 15, 16, 1, 16, 24, 1, 16, 25, 1, 16, 23, 1, 17, 28, 1, 17, 26, 1, 17...	29.288	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	26.292256	kJ/mol
MOPAC_35/PM7_reference	(Trifluoromethyl)-benzene	35	0	1	FC(c1ccccc1)(F)F	3.1.0	FC(F)(F)c1ccccc1	2024.03.5	C1=CC=C(C=C1)C(F)(F)F	20240905	[ "PM7" ]	(Trifluoromethyl)-benzene H=-138.87 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]	[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 9, 9, 9 ]	[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "F", "F", "F" ]	[ 0, 0, 0, 1.392699956893921, 0, 0, 2.0899999141693115, 0, 1.2074999809265137, 1.395300030708313, -0.001500000013038516, 2.4158999919891357, 0.0008999999845400453, -0.003700000001117587, 2.4237000942230225, -0.6899999976158142, -0.0035000001080334187, 1.2137999534606934, -2.1900999...	[ 1, 8, 1, 1, 2, 2, 1, 6, 1, 2, 9, 1, 2, 3, 1, 3, 10, 1, 3, 4, 2, 4, 5, 1, 4, 11, 1, 5, 6, 2, 5, 12, 1, 6, 7, 1, 7, 13, 1, 7, 14, 1, 7, 15, 1 ]	-581.03208	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-575.3	kJ/mol
MOPAC_36/PM7_reference	(Z)-1,3,5-Hexatriene	36	0	1	C=CC=CC=C	3.1.0	C=CC=CC=C	2024.03.5	C=CC=CC=C	20240905	[ "PM7" ]	(Z)-1,3,5-Hexatriene H=41.1 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]	[ 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ "H", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.0786999464035034, 0, 0, 1.823199987411499, 0, 1.1110999584197998, 1.2346999645233154, 0, 2.4421000480651855, 1.9221999645233154, 0.0007999999797903001, 3.5978000164031982, 3.3731000423431396, 0.0019000000320374966, 3.71560001373291, 3.999500036239624, 0.0027999999001...	[ 1, 2, 1, 2, 8, 1, 2, 3, 2, 3, 9, 1, 3, 4, 1, 4, 10, 1, 4, 5, 2, 5, 6, 1, 5, 11, 1, 6, 12, 1, 6, 7, 2, 7, 14, 1, 7, 13, 1 ]	171.9624	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	172.175784	kJ/mol
MOPAC_37/PM7_reference	(Z)-2,2,5,5-Tetramethyl-3-hexene	37	0	1	CC(C=CC(C)(C)C)(C)C	3.1.0	CC(C)(C)C=CC(C)(C)C	2024.03.5	CC(C)(C)C=CC(C)(C)C	20240905	[ "PM7" ]	(Z)-2,2,5,5-Tetramethyl-3-hexene H=-30.3 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0.007400000002235174, -0.055399999022483826, -0.09839999675750732, 1.537600040435791, -0.06840000301599503, -0.0005000000237487257, 2.1486001014709473, 1.305400013923645, 0.08370000123977661, 1.9479999542236328, 2.459199905395508, -0.5612000226974487, 1.0032000541687012, 2.910399913787842,...	[ 1, 11, 1, 1, 13, 1, 1, 2, 1, 1, 12, 1, 2, 7, 1, 2, 3, 1, 2, 8, 1, 3, 4, 2, 3, 14, 1, 4, 5, 1, 4, 15, 1, 5, 9, 1, 5, 10, 1, 5, 6, 1, 6, 18, 1, 6, 16, 1, 6, 17, 1, 7, 19, 1, 7, 21, 1, 7, 20, 1, 8, ...	-126.7752	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-123.235536	kJ/mol
MOPAC_38/PM7_reference	(Z)-2-Butenenitrile	38	0	1	CC=CC#N	3.1.0	CC=CC#N	2024.03.5	CC=CC#N	20240905	[ "PM7" ]	(Z)-2-Butenenitrile H=32.03 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]	[ 6, 6, 6, 7, 6, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "N", "C", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.4838999509811401, 0, 0, 1.6765999794006348, 0, 2.41759991645813, 1.2333999872207642, 0, 3.488100051879883, 2.2311999797821045, 0.00009999999747378752, 1.1150000095367432, -0.40779998898506165, 0.8830000162124634, 0.5206999778747559, -0.4081999957561493, -0.8794999718...	[ 1, 10, 1, 1, 2, 1, 1, 6, 1, 1, 7, 1, 2, 8, 1, 2, 5, 2, 3, 5, 1, 3, 4, 3, 5, 9, 1 ]	134.01352	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	138.938088	kJ/mol
MOPAC_39/PM7_reference	-Te-S-(CH2)3-	39	0	1	C1CCS[Te]1	3.1.0	C1CS[Te]C1	2024.03.5	C1CS[Te]C1	20240905	[ "PM7" ]	-Te-S-(CH2)3- H=-1.8 HR=PW91D	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]	[ 52, 16, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]	[ "Te", "S", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 2.416300058364868, 0, 0, 0.0892999991774559, 0, -2.157399892807007, 1.4788000583648682, 0.45210000872612, -2.5908000469207764, 2.6012001037597656, -0.23739999532699585, -1.8198000192642212, -0.6963000297546387, 0.6696000099182129, -2.5225000381469727, -0.1392000019550323...	[ 1, 3, 1, 1, 2, 1, 2, 5, 1, 3, 4, 1, 3, 6, 1, 3, 7, 1, 4, 9, 1, 4, 8, 1, 4, 5, 1, 5, 10, 1, 5, 11, 1 ]	-7.5312	null	PW91D	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	19.681536	kJ/mol
MOPAC_40/PM7_reference	1,(1-Piperidinyl) cyclohexanecarbonitrile	40	0	1	N#CC1(CCCCC1)N1CCCCC1	3.1.0	N#CC1(N2CCCCC2)CCCCC1	2024.03.5	C1CCC(CC1)(C#N)N2CCCCC2	20240905	[ "PM7" ]	1,(1-Piperidinyl) cyclohexanecarbonitrile H=0.84 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 ]	[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.5311000347137451, 0, 0, 2.0759999752044678, 0, 1.430799961090088, 1.5628000497817993, 1.217900037765503, 2.2488999366760254, 0.009200000204145908, 1.2343000173568726, 2.198499917984009, -0.5170999765396118, 1.2239999771118164, 0.7605999708175659, 2.006200075149536, 1...	[ 1, 16, 1, 1, 2, 1, 1, 15, 1, 1, 6, 1, 2, 18, 1, 2, 17, 1, 2, 3, 1, 3, 20, 1, 3, 19, 1, 3, 4, 1, 4, 13, 1, 4, 5, 1, 4, 7, 1, 5, 6, 1, 5, 22, 1, 5, 21, 1, 6, 24, 1, 6, 23, 1, 7, 12, 1, 7, 8, 1, 8, ...	3.51456	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	20.493232	kJ/mol
MOPAC_41/PM7_reference	1,1 Dimethoxy ethene	41	0	1	COC(=C)OC	3.1.0	C=C(OC)OC	2024.03.5	COC(=C)OC	20240905	[ "PM7" ]	1,1 Dimethoxy ethene H=-67.1 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]	[ 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.3379000425338745, 0, 0, 1.5534000396728516, 0, 2.348400115966797, 1.5496000051498413, 0.013199999928474426, -2.348599910736084, 2.1798999309539795, -0.09489999711513519, 1.0729999542236328, 2.1789000034332275, 0.09210000187158585, -1.0741000175476074, -0.60449999570846...	[ 1, 7, 1, 1, 2, 2, 1, 8, 1, 2, 6, 1, 2, 5, 1, 3, 5, 1, 3, 9, 1, 3, 10, 1, 3, 11, 1, 4, 14, 1, 4, 13, 1, 4, 12, 1, 4, 6, 1 ]	-280.7464	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-267.332496	kJ/mol
MOPAC_42/PM7_reference	1,1',2,2'-Tetranitro-1,2-dichloroethane	42	0	1	ClC(C(N(=O)=O)(N(=O)=O)Cl)(N(=O)=O)N(=O)=O	3.1.0	O=[N+2](=O)C(Cl)([N+2](=O)=O)C(Cl)([N+2](=O)=O)[N+2](=O)=O	2024.03.5	C(C(N(=O)=O)(N(=O)=O)Cl)(N(=O)=O)(N(=O)=O)Cl	20240905	[ "PM7" ]	1,1',2,2'-Tetranitro-1,2-dichloroethane H=8.6 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]	[ 6, 6, 7, 8, 8, 17, 17, 7, 8, 8, 7, 8, 8, 7, 8, 8 ]	[ "C", "C", "N", "O", "O", "Cl", "Cl", "N", "O", "O", "N", "O", "O", "N", "O", "O" ]	[ -0.011800000444054604, 0.025499999523162842, 0.05920000001788139, 1.516800045967102, 0.0272000003606081, -0.029200000688433647, 2.04830002784729, 1.4811999797821045, -0.14149999618530273, 2.2825000286102295, 1.863800048828125, -1.2610000371932983, 2.158400058746338, 2.0817999839782715, 0...	[ 1, 7, 1, 1, 2, 1, 1, 11, 1, 1, 8, 1, 2, 14, 1, 2, 3, 1, 2, 6, 1, 3, 4, 2, 3, 5, 2, 8, 9, 2, 8, 10, 2, 11, 12, 2, 11, 13, 2, 14, 15, 2, 14, 16, 2 ]	35.9824	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	0.928848	kJ/mol
MOPAC_43/PM7_reference	1,1',2-Trichloro-1,2,2'-trifluoroethane	43	0	1	FC(C(Cl)(F)F)(Cl)Cl	3.1.0	FC(F)(Cl)C(F)(Cl)Cl	2024.03.5	C(C(F)(Cl)Cl)(F)(F)Cl	20240905	[ "PM7" ]	1,1',2-Trichloro-1,2,2'-trifluoroethane H=-173.7 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8 ]	[ 6, 6, 9, 17, 17, 17, 9, 9 ]	[ "C", "C", "F", "Cl", "Cl", "Cl", "F", "F" ]	[ 0, 0, 0, 1.5582000017166138, 0, 0, -0.45410001277923584, 0, -1.2506999969482422, -0.7461000084877014, 1.3502000570297241, 0.843500018119812, 2.2553999423980713, 1.417199969291687, 0.7592999935150146, 2.184000015258789, -1.4491000175476074, 0.7656000256538391, -0.4934000074863434,...	[ 1, 3, 1, 1, 2, 1, 1, 7, 1, 1, 4, 1, 2, 8, 1, 2, 5, 1, 2, 6, 1 ]	-726.7608	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-731.831808	kJ/mol
MOPAC_44/PM7_reference	1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzene	44	0	1	CC(C(c1ccccc1)(C)C)(c1ccccc1)C	3.1.0	CC(C)(c1ccccc1)C(C)(C)c1ccccc1	2024.03.5	CC(C)(C1=CC=CC=C1)C(C)(C)C2=CC=CC=C2	20240905	[ "PM7" ]	1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzene H=13.7 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.398800015449524, 0, 0, 2.1131999492645264, 0, 1.1956000328063965, 1.4401999711990356, -0.00279999990016222, 2.4147000312805176, 0.047600001096725464, -0.00559999980032444, 2.4274001121520996, -0.6647999882698059, -0.00430000014603138, 1.2307000160217285, -0.77770000696...	[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 19, 1, 2, 3, 1, 3, 20, 1, 3, 4, 2, 4, 5, 1, 4, 21, 1, 5, 6, 2, 5, 22, 1, 6, 23, 1, 7, 8, 1, 7, 10, 1, 7, 9, 1, 8, 24, 1, 8, 25, 1, 8, 26, 1, 9, 27, 1, 9, 29, 1, 9, ...	57.3208	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	76.638328	kJ/mol
MOPAC_45/PM7_reference	1,1'-Diadamantylketone	45	0	1	O=C(C12CC3CC(C2)CC(C1)C3)C12CC3CC(C2)CC(C1)C3	3.1.0	O=C(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2	2024.03.5	C1C2CC3CC1CC(C2)(C3)C(=O)C45CC6CC(CC(C6)C4)C5	20240905	[ "PM7" ]	1,1'-Diadamantylketone H=-87.9 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...	[ 0, 0, 0, 1.539199948310852, 0, 0, 2.054800033569336, 0, 1.451200008392334, 1.538599967956543, -1.2529000043869019, 2.1828999519348145, -0.0006000000284984708, -1.250599980354309, 2.181999921798706, -0.5065000057220459, -1.256600022315979, 0.7289000153541565, 2.050100088119507, ...	[ 1, 23, 1, 1, 2, 1, 1, 24, 1, 1, 6, 1, 2, 7, 1, 2, 25, 1, 2, 3, 1, 3, 27, 1, 3, 26, 1, 3, 4, 1, 4, 8, 1, 4, 5, 1, 4, 28, 1, 5, 6, 1, 5, 29, 1, 5, 30, 1, 6, 9, 1, 6, 31, 1, 7, 32, 1, 7, 33, 1, 7, ...	-367.7736	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-339.188512	kJ/mol
MOPAC_46/PM7_reference	1,1'-Diphenyl-1,1'-bicyclohexyl	46	0	1	C1CCC(CC1)(c1ccccc1)C1(CCCCC1)c1ccccc1	3.1.0	c1ccc(C2(C3(c4ccccc4)CCCCC3)CCCCC2)cc1	2024.03.5	C1CCC(CC1)(C2=CC=CC=C2)C3(CCCCC3)C4=CC=CC=C4	20240905	[ "PM7" ]	1,1'-Diphenyl-1,1'-bicyclohexyl H=10.4 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...	[ 0, 0, 0, 1.5505000352859497, 0, 0, -0.5716999769210815, 0, -1.4241000413894653, -0.10239999741315842, 1.2424999475479126, -2.1893999576568604, 1.4289000034332275, 1.3077000379562378, -2.191699981689453, 1.9674999713897705, 1.2884999513626099, -0.7548999786376953, 2.09910011291503...	[ 1, 3, 1, 1, 2, 1, 1, 26, 1, 1, 25, 1, 2, 6, 1, 2, 19, 1, 2, 7, 1, 3, 4, 1, 3, 28, 1, 3, 27, 1, 4, 29, 1, 4, 5, 1, 4, 30, 1, 5, 32, 1, 5, 31, 1, 5, 6, 1, 6, 33, 1, 6, 34, 1, 7, 11, 1, 7, 13, 1, 7, ...	43.5136	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	33.898768	kJ/mol
MOPAC_47/PM7_reference	1,1'-Diphenyl-1,1'-bicyclopentyl	47	0	1	C1CCC(C1)(c1ccccc1)C1(CCCC1)c1ccccc1	3.1.0	c1ccc(C2(C3(c4ccccc4)CCCC3)CCCC2)cc1	2024.03.5	C1CCC(C1)(C2=CC=CC=C2)C3(CCCC3)C4=CC=CC=C4	20240905	[ "PM7" ]	1,1'-Diphenyl-1,1'-bicyclopentyl H=26.6 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...	[ 0, 0, 0, 1.537500023841858, 0, 0, 2.0164999961853027, 0, 1.4782999753952026, -0.44929999113082886, -0.3788999915122986, 1.419600009918213, 0.8259000182151794, -0.6564000248908997, 2.230299949645996, 3.262200117111206, -0.8554999828338623, 1.621899962425232, 2.305999994277954, 1...	[ 1, 24, 1, 1, 23, 1, 1, 2, 1, 1, 4, 1, 2, 26, 1, 2, 25, 1, 2, 3, 1, 3, 6, 1, 3, 7, 1, 3, 5, 1, 4, 28, 1, 4, 27, 1, 4, 5, 1, 5, 30, 1, 5, 29, 1, 6, 10, 2, 6, 12, 1, 7, 16, 1, 7, 17, 1, 7, 13, 1, 8, ...	111.2944	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	96.102296	kJ/mol
MOPAC_48/PM7_reference	1,1,1,2-Tetraphenylethane	48	0	1	c1ccc(cc1)CC(c1ccccc1)(c1ccccc1)c1ccccc1	3.1.0	c1ccc(CC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	2024.03.5	C(C1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	20240905	[ "PM7" ]	1,1,1,2-Tetraphenylethane H=87.3 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...	[ 0, 0, 0, 1.5586999654769897, 0, 0, 2.1514999866485596, 0, 1.4005000591278076, 2.1145999431610107, -1.2856999635696411, -0.6031000018119812, 1.9449000358581543, 1.2111999988555908, -0.8317999839782715, -0.5874999761581421, 1.3307000398635864, 0.36550000309944153, 1.516899943351745...	[ 1, 28, 1, 1, 2, 1, 1, 6, 1, 1, 27, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1, 3, 8, 2, 3, 7, 1, 4, 10, 2, 4, 9, 1, 5, 12, 2, 5, 11, 1, 6, 13, 2, 6, 14, 1, 7, 29, 1, 7, 15, 2, 8, 30, 1, 8, 16, 1, 9, 17, 2, 9, ...	365.2632	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	375.580944	kJ/mol
MOPAC_49/PM7_reference	1,1,1-Ethanetricarbonitrile	49	0	1	N#CC(C#N)(C#N)C	3.1.0	CC(C#N)(C#N)C#N	2024.03.5	CC(C#N)(C#N)C#N	20240905	[ "PM7" ]	1,1,1-Ethanetricarbonitrile H=100.97 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]	[ 6, 6, 6, 7, 6, 7, 6, 7, 1, 1, 1 ]	[ "C", "C", "C", "N", "C", "N", "C", "N", "H", "H", "H" ]	[ 0, 0, 0, 1.5420000553131104, 0, 0, 2.032599925994873, 0, 1.3801000118255615, 2.410599946975708, 0.00009999999747378752, 2.470400094985962, 2.0309998989105225, 1.1964000463485718, -0.6894999742507935, 2.406899929046631, 2.1417999267578125, -1.2339999675750732, 2.032599925994873, ...	[ 1, 9, 1, 1, 2, 1, 1, 11, 1, 1, 10, 1, 2, 7, 1, 2, 5, 1, 2, 3, 1, 3, 4, 3, 5, 6, 3, 7, 8, 3 ]	422.45848	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	396.58044	kJ/mol
MOPAC_50/PM7_reference	1,1,1-Tribromoethane	50	0	1	CC(Br)(Br)Br	3.1.0	CC(Br)(Br)Br	2024.03.5	CC(Br)(Br)Br	20240905	[ "PM7" ]	1,1,1-Tribromoethane H=-1.1 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8 ]	[ 6, 6, 35, 35, 35, 1, 1, 1 ]	[ "C", "C", "Br", "Br", "Br", "H", "H", "H" ]	[ 0, 0, 0, 1.4983999729156494, 0, 0, 2.18149995803833, 0, 1.836400032043457, 2.1814000606536865, -1.590399980545044, -0.91839998960495, 2.1810998916625977, 1.590499997138977, -0.9182999730110168, -0.42649999260902405, -0.002099999925121665, -1.0188000202178955, -0.42660000920295715...	[ 1, 6, 1, 1, 2, 1, 1, 7, 1, 1, 8, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]	-4.6024	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-1.393272	kJ/mol
MOPAC_51/PM7_reference	1,1,1-Trichloroethane	51	0	1	CC(Cl)(Cl)Cl	3.1.0	CC(Cl)(Cl)Cl	2024.03.5	CC(Cl)(Cl)Cl	20240905	[ "SYMMETRY", "PM7" ]	1,1,1-Trichloroethane H=-35.5 HR=C&P1970 S=77.22 CP=22.3	[ 1, 2, 3, 4, 5, 6, 7, 8 ]	[ 6, 6, 17, 17, 17, 1, 1, 1 ]	[ "C", "C", "Cl", "Cl", "Cl", "H", "H", "H" ]	[ 0, 0, 0, 1.492300033569336, 0, 0, 2.125200033187866, 0, 1.6506999731063843, 2.125200033187866, -1.4296000003814697, -0.8253999948501587, 2.125200033187866, 1.4296000003814697, -0.8253999948501587, -0.42309999465942383, 0.8845999836921692, 0.510699987411499, -0.42309999465942383, ...	[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]	-148.532	null	C&P1970	kJ/mol	null	null	null	null	323.08848	J/mol/K	93.3032	J/mol/K	null	null	null	-151.912672	kJ/mol
MOPAC_52/PM7_reference	1,1,1-Tricyano-2-phenyl ethane	52	0	1	N#CC(Cc1ccccc1)(C#N)C#N	3.1.0	N#CC(C#N)(C#N)Cc1ccccc1	2024.03.5	C(C1=CC=CC=C1)C(C#N)(C#N)C#N	20240905	[ "PM7" ]	1,1,1-Tricyano-2-phenyl ethane H=129.24 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]	[ 6, 6, 7, 6, 6, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "N", "C", "C", "N", "C", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.4634000062942505, 0, 0, 2.6173999309539795, 0, 0.00989999994635582, -0.5504000186920166, 1.4423999786376953, -0.20679999887943268, -0.5099999904632568, -0.8981000185012817, -1.0365999937057495, -0.921999990940094, -1.604099988937378, -1.8513000011444092, -0.46669998764...	[ 1, 5, 1, 1, 4, 1, 1, 2, 1, 1, 7, 1, 2, 3, 3, 4, 9, 1, 4, 15, 1, 4, 16, 1, 5, 6, 3, 7, 8, 3, 9, 10, 2, 9, 14, 1, 10, 11, 1, 10, 17, 1, 11, 18, 1, 11, 12, 2, 12, 19, 1, 12, 13, 1, 13, 20, 1, 13, 14, 2...	540.74016	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	521.51468	kJ/mol
MOPAC_53/PM7_reference	1,1,1-Trifluoro-2-iodoethane	53	0	1	ICC(F)(F)F	3.1.0	FC(F)(F)CI	2024.03.5	C(C(F)(F)F)I	20240905	[ "PM7" ]	1,1,1-Trifluoro-2-iodoethane H=-155.05 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8 ]	[ 6, 6, 9, 1, 1, 9, 9, 53 ]	[ "C", "C", "F", "H", "H", "F", "F", "I" ]	[ 0, 0, 0, 1.5197999477386475, 0, 0, -0.5590999722480774, 0, -1.2086999416351318, 1.920199990272522, -0.8744000196456909, -0.5511999726295471, 1.9212000370025635, -0.05849999934434891, 1.0313999652862549, -0.5626000165939331, 1.0240999460220337, 0.6388000249862671, -0.5099999904632...	[ 1, 3, 1, 1, 2, 1, 1, 7, 1, 1, 6, 1, 2, 8, 1, 2, 4, 1, 2, 5, 1 ]	-648.7292	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-632.733768	kJ/mol
MOPAC_54/PM7_reference	1,1,1-Trifluoroethane	54	0	1	CC(F)(F)F	3.1.0	CC(F)(F)F	2024.03.5	CC(F)(F)F	20240905	[ "SYMMETRY", "PM7" ]	1,1,1-Trifluoroethane I=13.8 IR=LLNBS82 D=2.32 H=-178.9 HR=NIST DR=MCC1963 S=66.9 CP=18.69	[ 1, 2, 3, 4, 5, 6, 7, 8 ]	[ 6, 6, 9, 9, 9, 1, 1, 1 ]	[ "C", "C", "F", "F", "F", "H", "H", "H" ]	[ 0, 0, 0, 1.5120999813079834, 0, 0, 2.0604000091552734, 0, 1.215999960899353, 2.0604000091552734, -1.0530999898910522, -0.6079999804496765, 2.0604000091552734, 1.0530999898910522, -0.6079999804496765, -0.41029998660087585, 0.8860999941825867, 0.5116000175476074, -0.410299986600875...	[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]	-748.5176	null	NIST	kJ/mol	13.8	null	LLNBS82	eV	279.9096	J/mol/K	78.19896	J/mol/K	2.32	MCC1963	D	-731.158184	kJ/mol
MOPAC_55/PM7_reference	1,1,1-Trinitroethane	55	0	1	CC(N(=O)=O)(N(=O)=O)N(=O)=O	3.1.0	CC([N+2](=O)=O)([N+2](=O)=O)[N+2](=O)=O	2024.03.5	CC(N(=O)=O)(N(=O)=O)N(=O)=O	20240905	[ "PM7" ]	1,1,1-Trinitroethane H=-12.4 HR=IP1973	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]	[ 7, 6, 7, 8, 7, 6, 8, 8, 8, 8, 8, 1, 1, 1 ]	[ "N", "C", "N", "O", "N", "C", "O", "O", "O", "O", "O", "H", "H", "H" ]	[ 0.02239999920129776, 0.034299999475479126, 0.004800000227987766, 1.559499979019165, -0.007899999618530273, -0.029899999499320984, 2.0855000019073486, 1.4365999698638916, 0.019600000232458115, 1.2903000116348267, 2.2967000007629395, 0.3093999922275543, 2.0485999584198, -0.7522000074386597, ...	[ 1, 8, 2, 1, 2, 1, 1, 9, 2, 2, 6, 1, 2, 3, 1, 2, 5, 1, 3, 7, 2, 3, 4, 2, 5, 10, 2, 5, 11, 2, 6, 12, 1, 6, 14, 1, 6, 13, 1 ]	-51.8816	null	IP1973	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-3.372304	kJ/mol
MOPAC_56/PM7_reference	1,1,2,2-Tetra-t-butylethane	56	0	1	CC(C(C(C)(C)C)C(C(C)(C)C)C(C)(C)C)(C)C	3.1.0	CC(C)(C)C(C(C(C)(C)C)C(C)(C)C)C(C)(C)C	2024.03.5	CC(C)(C)C(C(C(C)(C)C)C(C)(C)C)C(C)(C)C	20240905	[ "INT", "PM7" ]	1,1,2,2-Tetra-t-butylethane H=-59.9 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 5...	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...	[ 0, 0, 0, 1.586400032043457, 0, 0, 2.3770999908447266, 0, 1.3602999448776245, 3.8605000972747803, -0.3986999988555908, 1.118899941444397, 2.4182000160217285, 1.292099952697754, 2.1879000663757324, 1.8384000062942505, -1.1287000179290771, 2.2708001136779785, 2.2263998985290527, 0...	[ 1, 19, 1, 1, 15, 1, 1, 2, 1, 1, 11, 1, 2, 7, 1, 2, 20, 1, 2, 3, 1, 3, 4, 1, 3, 5, 1, 3, 6, 1, 4, 21, 1, 4, 22, 1, 4, 23, 1, 5, 24, 1, 5, 42, 1, 5, 26, 1, 6, 27, 1, 6, 48, 1, 6, 29, 1, 7, 10, 1, 7,...	-250.6216	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-232.224552	kJ/mol
MOPAC_57/PM7_reference	1,1,2,2-Tetrachloroethane	57	0	1	ClC(C(Cl)Cl)Cl	3.1.0	ClC(Cl)C(Cl)Cl	2024.03.5	C(C(Cl)Cl)(Cl)Cl	20240905	[ "PM7" ]	1,1,2,2-Tetrachloroethane H=-37.2 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8 ]	[ 6, 6, 17, 17, 17, 17, 1, 1 ]	[ "C", "C", "Cl", "Cl", "Cl", "Cl", "H", "H" ]	[ 0, 0, 0, 1.507699966430664, 0, 0, -0.580299973487854, 0, -1.6693999767303467, -0.5830000042915344, -1.4768999814987183, 0.7739999890327454, 2.0906999111175537, -0.007699999958276749, 1.6679999828338623, 2.0878000259399414, 1.482100009918213, -0.767799973487854, -0.472000002861022...	[ 1, 3, 1, 1, 2, 1, 1, 7, 1, 1, 4, 1, 2, 6, 1, 2, 8, 1, 2, 5, 1 ]	-155.6448	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-150.921064	kJ/mol
MOPAC_58/PM7_reference	1,1,2,2-Tetraphenylethane	58	0	1	c1ccc(cc1)C(C(c1ccccc1)c1ccccc1)c1ccccc1	3.1.0	c1ccc(C(c2ccccc2)C(c2ccccc2)c2ccccc2)cc1	2024.03.5	C1=CC=C(C=C1)C(C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	20240905	[ "PM7" ]	1,1,2,2-Tetraphenylethane H=85.4 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...	[ 0, 0, 0, 1.5539000034332275, 0, 0, 2.041100025177002, 0, 1.4285999536514282, 2.155600070953369, 1.1642999649047852, -0.7440999746322632, -0.48829999566078186, -1.277999997138977, 0.6376000046730042, -0.6047999858856201, 0.14329999685287476, -1.3730000257492065, 1.9702999591827393...	[ 1, 6, 1, 1, 2, 1, 1, 27, 1, 1, 5, 1, 2, 4, 1, 2, 28, 1, 2, 3, 1, 3, 8, 2, 3, 7, 1, 4, 9, 2, 4, 10, 1, 5, 12, 2, 5, 11, 1, 6, 13, 2, 6, 14, 1, 7, 29, 1, 7, 15, 2, 8, 30, 1, 8, 16, 1, 9, 17, 1, 9, ...	357.3136	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	359.472544	kJ/mol
MOPAC_59/PM7_reference	1,1,2-Trifluoro-2-chloroethyl perfluoroheptylether	59	0	1	FC(C(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl	3.1.0	FC(Cl)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	2024.03.5	C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(C(F)Cl)(F)F	20240905	[ "PM7" ]	1,1,2-Trifluoro-2-chloroethyl perfluoroheptylether H=-810.7 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]	[ 6, 6, 8, 6, 6, 6, 6, 6, 17, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 6, 9, 9, 6, 9, 9, 1, 1, 1, 1 ]	[ "C", "C", "O", "C", "C", "C", "C", "C", "Cl", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "C", "F", "F", "C", "F", "F", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.5526000261306763, 0, 0, 1.9194999933242798, 0, 1.3291000127792358, 3.303299903869629, -0.029600000008940697, 1.6520999670028687, 3.2509000301361084, -0.5601999759674072, 3.100399971008301, 4.660999774932861, -0.8270000219345093, 3.7356998920440674, 4.632500171661377, ...	[ 1, 10, 1, 1, 2, 1, 1, 9, 1, 1, 27, 1, 2, 11, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 4, 29, 1, 4, 28, 1, 4, 5, 1, 5, 14, 1, 5, 6, 1, 5, 13, 1, 6, 15, 1, 6, 16, 1, 6, 7, 1, 7, 18, 1, 7, 8, 1, 7, 17, 1, 8, ...	-3,391.9688	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-3,364.538496	kJ/mol
MOPAC_60/PM7_reference	1,1,2-Trifluoro-2-chloroethyl dodecafluoroheptylether	60	0	1	FC(C(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl	3.1.0	FC(Cl)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	2024.03.5	C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(C(F)Cl)(F)F	20240905	[ "INT", "PM7" ]	1,1,2-Trifluoro-2-chloroethyl dodecafluoroheptylether H=-810.684 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]	[ 6, 6, 8, 6, 6, 6, 6, 6, 17, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 6, 9, 9, 6, 9, 9, 1, 1, 1, 1 ]	[ "C", "C", "O", "C", "C", "C", "C", "C", "Cl", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "C", "F", "F", "C", "F", "F", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.5507999658584595, 0, 0, 1.9191999435424805, 0, 1.3316999673843384, 3.279099941253662, -0.1881999969482422, 1.6611000299453735, 3.4247000217437744, -1.6728999614715576, 2.051800012588501, 4.762499809265137, -2.015000104904175, 2.797600030899048, 4.993299961090088, -3....	[ 1, 9, 1, 1, 2, 1, 1, 27, 1, 1, 10, 1, 2, 11, 1, 2, 12, 1, 2, 3, 1, 3, 4, 1, 4, 29, 1, 4, 5, 1, 4, 28, 1, 5, 14, 1, 5, 6, 1, 5, 13, 1, 6, 15, 1, 6, 7, 1, 6, 16, 1, 7, 18, 1, 7, 17, 1, 7, 8, 1, 8, ...	-3,391.901856	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-3,373.07804	kJ/mol
MOPAC_61/PM7_reference	1,1,4-Trimethylcycloheptane	61	0	1	CC1CCCCC(CC1)(C)C	3.1.0	CC1CCCCC(C)(C)CC1	2024.03.5	CC1CCCCC(C)(C)CC1	20240905	[ "PM7" ]	1,1,4-Trimethylcycloheptane H=-50.26 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 ]	[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.5465999841690063, 0, 0, 2.2098000049591064, 0, 1.3831000328063965, 2.4077999591827393, 1.4144999980926514, 1.9575999975204468, 1.6589000225067139, 1.6335999965667725, 3.278700113296509, 0.19519999623298645, 2.0715999603271484, 3.077899932861328, -0.6313999891281128, ...	[ 1, 9, 1, 1, 2, 1, 1, 10, 1, 1, 8, 1, 2, 12, 1, 2, 13, 1, 2, 3, 1, 3, 14, 1, 3, 4, 1, 3, 15, 1, 4, 17, 1, 4, 16, 1, 4, 5, 1, 5, 6, 1, 5, 18, 1, 5, 19, 1, 6, 7, 1, 6, 20, 1, 6, 11, 1, 7, 8, 1, 7, ...	-210.28784	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-199.852944	kJ/mol
MOPAC_62/PM7_reference	1,1-Bis(difluoroamine)heptane	62	0	1	CCCCCCC(N(F)F)N(F)F	3.1.0	CCCCCCC(N(F)F)N(F)F	2024.03.5	CCCCCCC(N(F)F)N(F)F	20240905	[ "PM7" ]	1,1-Bis(difluoroamine)heptane H=-52.8 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]	[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 9, 9, 9, 9, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "C", "C", "C", "N", "N", "F", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ -0.03909999877214432, -0.008500000461935997, 0.05730000138282776, 1.4807000160217285, 0.07039999961853027, 0.1995999962091446, 1.9912999868392944, 1.4852999448776245, -0.10499999672174454, 3.517699956893921, 1.5492000579833984, 0.03539999946951866, 4.029799938201904, 2.9700000286102295, ...	[ 1, 15, 1, 1, 2, 1, 1, 14, 1, 1, 16, 1, 2, 17, 1, 2, 3, 1, 2, 18, 1, 3, 20, 1, 3, 4, 1, 3, 19, 1, 4, 21, 1, 4, 5, 1, 4, 22, 1, 5, 24, 1, 5, 6, 1, 5, 23, 1, 6, 25, 1, 6, 7, 1, 6, 26, 1, 7, 27, 1, 7,...	-220.9152	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-213.94884	kJ/mol
MOPAC_63/PM7_reference	1,1-Diacetoxyethane	63	0	1	CC(OC(=O)C)OC(=O)C	3.1.0	CC(=O)OC(C)OC(C)=O	2024.03.5	CC(OC(=O)C)OC(=O)C	20240905	[ "PM7" ]	1,1-Diacetoxyethane H=-194.2 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]	[ 8, 6, 6, 8, 6, 8, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "O", "C", "C", "O", "C", "O", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0.09239999949932098, -0.07039999961853027, -0.0414000004529953, -0.14489999413490295, 0.7644000053405762, -0.8755999803543091, 0.3294000029563904, 2.177999973297119, -0.8953999876976013, -0.9160000085830688, 0.5332000255584717, -1.9642000198364258, -1.4717999696731567, -0.7669000029563904,...	[ 1, 2, 2, 2, 4, 1, 2, 3, 1, 3, 11, 1, 3, 12, 1, 3, 13, 1, 4, 5, 1, 5, 10, 1, 5, 6, 1, 5, 14, 1, 6, 7, 1, 7, 9, 1, 7, 8, 2, 9, 16, 1, 9, 17, 1, 9, 15, 1, 10, 19, 1, 10, 18, 1, 10, 20, 1 ]	-812.5328	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-820.892432	kJ/mol
MOPAC_64/PM7_reference	1,1-Dibromoethane	64	0	1	CC(Br)Br	3.1.0	CC(Br)Br	2024.03.5	CC(Br)Br	20240905	[ "PM7" ]	1,1-Dibromoethane H=-9.8 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8 ]	[ 6, 6, 35, 35, 1, 1, 1, 1 ]	[ "C", "C", "Br", "Br", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.5027999877929688, 0, 0, 2.1942999362945557, 0, 1.8317999839782715, 2.1940999031066895, -1.5649000406265259, -0.9526000022888184, -0.435699999332428, -0.878600001335144, 0.5030999779701233, -0.41119998693466187, 0.01140000019222498, -1.0226000547409058, -0.4108999967575...	[ 1, 6, 1, 1, 2, 1, 1, 5, 1, 1, 7, 1, 2, 4, 1, 2, 8, 1, 2, 3, 1 ]	-41.0032	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-32.271192	kJ/mol
MOPAC_65/PM7_reference	1,1-Dibutoxypropane	65	0	1	CCC(OCCCC)OCCCC	3.1.0	CCCCOC(CC)OCCCC	2024.03.5	CCCCOC(CC)OCCCC	20240905	[ "PM7" ]	1,1-Dibutoxypropane H=-132.1 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 ]	[ 6, 6, 6, 6, 8, 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.5288000106811523, 0, 0, 2.07069993019104, 0, 1.4321000576019287, 3.602099895477295, 0.07020000368356705, 1.4240000247955322, 3.9625000953674316, 0.12939999997615814, 2.7943999767303467, 5.196000099182129, -0.4472000002861023, 3.1540000438690186, 6.240499973297119, 0....	[ 1, 16, 1, 1, 2, 1, 1, 14, 1, 1, 15, 1, 2, 18, 1, 2, 17, 1, 2, 3, 1, 3, 4, 1, 3, 20, 1, 3, 19, 1, 4, 22, 1, 4, 21, 1, 4, 5, 1, 5, 6, 1, 6, 23, 1, 6, 7, 1, 6, 12, 1, 7, 8, 1, 8, 25, 1, 8, 24, 1, 8, ...	-552.7064	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-554.903	kJ/mol
MOPAC_66/PM7_reference	1,1-Dichloro-1-nitro-propane	66	0	1	CCC(N(=O)=O)(Cl)Cl	3.1.0	CCC(Cl)(Cl)[N+2](=O)=O	2024.03.5	CCC(N(=O)=O)(Cl)Cl	20240905	[ "PM7" ]	1,1-Dichloro-1-nitro-propane H=-40.2 HR=NIST	[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]	[ 6, 6, 6, 7, 17, 17, 8, 8, 1, 1, 1, 1, 1 ]	[ "C", "C", "C", "N", "Cl", "Cl", "O", "O", "H", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.5253000259399414, 0, 0, 2.1031999588012695, 0, 1.399999976158142, 1.7907999753952026, 1.2863999605178833, 2.1582999229431152, 3.8729000091552734, -0.08370000123977661, 1.320199966430664, 1.5354000329971313, -1.3791999816894531, 2.3297998905181885, 1.7853000164031982, ...	[ 1, 10, 1, 1, 2, 1, 1, 11, 1, 1, 9, 1, 2, 13, 1, 2, 12, 1, 2, 3, 1, 3, 5, 1, 3, 4, 1, 3, 6, 1, 4, 7, 2, 4, 8, 2 ]	-168.1968	null	NIST	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-148.51108	kJ/mol
MOPAC_67/PM7_reference	1,1-Dichloroethane	67	0	1	CC(Cl)Cl	3.1.0	CC(Cl)Cl	2024.03.5	CC(Cl)Cl	20240905	[ "PM7" ]	1,1-Dichloroethane H=-30.5 HR=WHSMC03	[ 1, 2, 3, 4, 5, 6, 7, 8 ]	[ 6, 6, 17, 17, 1, 1, 1, 1 ]	[ "C", "C", "Cl", "Cl", "H", "H", "H", "H" ]	[ 0, 0, 0, 1.4986000061035156, 0, 0, -0.5963000059127808, 0, -1.6734999418258667, -0.5985000133514404, -1.4745999574661255, 0.7882000207901001, -0.47540000081062317, 0.8571000099182129, 0.5163000226020813, 1.9115999937057495, -0.038600001484155655, 1.0217000246047974, 1.92830002307...	[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 7, 1, 2, 8, 1, 2, 6, 1 ]	-127.612	null	WHSMC03	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	-132.034488	kJ/mol
MOPAC_68/PM7_reference	1,1-Dichloroethylene	68	0	1	ClC(=C)Cl	3.1.0	C=C(Cl)Cl	2024.03.5	C=C(Cl)Cl	20240905	[ "PM7" ]	1,1-Dichloroethylene H=0.6 HR=WHSMC03	[ 1, 2, 3, 4, 5, 6 ]	[ 6, 6, 17, 17, 1, 1 ]	[ "C", "C", "Cl", "Cl", "H", "H" ]	[ 0, 0, 0, 1.3229999542236328, 0, 0, -0.9311000108718872, 0, -1.4240000247955322, -0.9305999875068665, 0, 1.424399971961975, 1.9266999959945679, 0, 0.9007999897003174, 1.926900029182434, 0, -0.900600016117096 ]	[ 1, 3, 1, 1, 2, 2, 1, 4, 1, 2, 6, 1, 2, 5, 1 ]	2.5104	null	WHSMC03	kJ/mol	null	null	null	null	null	null	null	null	null	null	null	0.677808	kJ/mol

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PM7 Dataset

Dataset Summary

PM7 is a modern semi-empirical method with broad applications in chemical space including organic molecules, organometallics and solid-state crystalline compounds. The parameterization process involved adopting a diverse set of experimental and high-level ab initio reference data. The current dataset, curated by the Molecular Sciences Software Institute, attempts to provide a ready-to-use version of the PM7 dataset for the computational molecular science and machine learning community.

Dataset Structure

Data Instances

An example of a data instance is as follows:

{'title': 'MOPAC_54/PM7_reference',
 'name': '1,1,1-Trifluoroethane',
 'mopac-id': 54,
 'net-charge': 0,
 'spin-multiplicity': 1,
 'openbabel-canonical-smiles': 'CC(F)(F)F',
 'openbabel-version': '3.1.0',
 'rdkit-canonical-smiles': 'CC(F)(F)F',
 'rdkit-version': '2024.03.5',
 'oechem-canonical-smiles': 'CC(F)(F)F',
 'oechem-version': '20240905',
 'mopac-keywords': ['SYMMETRY', 'PM7'],
 'description': '1,1,1-Trifluoroethane\nI=13.8 IR=LLNBS82 D=2.32 H=-178.9 HR=NIST DR=MCC1963 S=66.9 CP=18.69',
 'atomic-indices': [1, 2, 3, 4, 5, 6, 7, 8],
 'atomic-numbers': [6, 6, 9, 9, 9, 1, 1, 1],
 'atomic-symbols': ['C', 'C', 'F', 'F', 'F', 'H', 'H', 'H'],
 'coordinates': [0.0,
  0.0,
  0.0,
  ...,
  -0.41029998660087585,
  -0.8860999941825867,
  0.5116000175476074],
 'bonds': [1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 8, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1],
 'enthalpy-of-formation': -748.5176,
 'enthalpy-of-formation-error': None,
 'enthalpy-of-formation-reference': None,
 'enthalpy-of-formation-units': 'kJ/mol',
 'ionization-energy': 13.8,
 'ionization-energy-error': None,
 'ionization-energy-reference': None,
 'ionization-energy-units': 'eV',
 'entropy': 279.9096,
 'entropy-units': 'J/mol/K',
 'constant-pressure-heat-capacity': 78.19896000000001,
 'constant-pressure-heat-capacity-units': 'J/mol/K',
 'diople-moment': 2.32,
 'dipole-moment-reference': 'MCC1963',
 'dipole-moment-units': 'D',
 'mopac-reference-energy': -731.158184,
 'mopac-reference-energy-units': 'kJ/mol'}

Data Fields

Field	Description
title	Title line in the MOPAC input/SDF file
name	Name of the molecule
mopac-id	MOPAC ID of the molecule
net-charge	Net charge of the molecule
spin-multiplicity	Spin multiplicity of the molecule
openbabel-canonical-smiles	Canonical SMILES string generated by OpenBabel
openbabel-version	Version of OpenBabel used to generate the canonical SMILES
rdkit-canonical-smiles	Canonical SMILES string generated by RDKit
rdkit-version	Version of RDKit used to generate the canonical SMILES
oechem-canonical-smiles	Canonical SMILES string generated by OpenEye OEChem
oechem-version	Version of OpenEye OEChem used to generate the canonical SMILES
mopac-keywords	Keywords used in the MOPAC input file
description	Description of the molecule
atomic-indices	Atomic indices of the atoms in the molecule
atomic-numbers	Atomic numbers of the atoms in the molecule
atomic-symbols	Atomic symbols of the atoms in the molecule
coordinates	Atomic coordinates of the atoms in the molecule
bonds	Bond information of the molecule
enthalpy-of-formation	Enthalpy of formation of the molecule
enthalpy-of-formation-error	Error in the enthalpy of formation
enthalpy-of-formation-reference	Reference for the enthalpy of formation
enthalpy-of-formation-units	Units of the enthalpy of formation
ionization-energy	Ionization energy of the molecule
ionization-energy-error	Error in the ionization energy
ionization-energy-reference	Reference for the ionization energy
ionization-energy-units	Units of the ionization energy
entropy	Entropy of the molecule
entropy-units	Units of the entropy
constant-pressure-heat-capacity	Constant pressure heat capacity of the molecule
constant-pressure-heat-capacity-units	Units of the constant pressure heat capacity
diople-moment	Dipole moment of the molecule
dipole-moment-reference	Reference for the dipole moment
dipole-moment-units	Units of the dipole moment
mopac-reference-energy	Reference energy of the molecule
mopac-reference-energy-units	Units of the reference energy

Data Splits and Configurations

The dataset has only one train split. Currently, the PM7 dataset has one configuration/subset:

pm7 (default)

How to Use the Dataset

Prerequisites

We recommend isolating your work in a virtualenv or conda environment. You can create a new conda environment, pm7,

  conda create -n pm7 python=3.12

and activate it using the following command

  conda activate pm7

Once the conda environment is activated, you can install the dependencies in it as shown below

  pip install datasets huggingface_hub

Accessing the Data

Once the required packages are installed, you can run the following code to access the data

  # import the modules
  from datasets import load_dataset
  # load the dataset with streaming
  hub_ds = load_dataset(path="molssiai-hub/pm7",
                        name="pm7",
                        split="train",
                        cache_dir="./tmp")
  # fetch a random batch of 32 samples from the dataset
  ds = hub_ds.shuffle(seed=1234).select(range(32))

The argument name by default is set to pm7. The split must be set to train as it is the only split in our dataset. The cache_dir allows us to store the Hugging Face datasets' and models' artifacts in a non-default directory (by default, it is set to ~/.cache/huggingface). The shuffle method shuffles the dataset with a seed of 1234, and the select method selects the first 32 samples from the shuffled dataset.

Dataset Creation

Curation Rationale

The present version of PM7 dataset has been extracted from the pm7.sdf.gz file, transformed into a dictionary and stored in the .json format. The SDF file was generated using Simulation Environment for Atomistic and Molecular Modeling (SEAMM) software. The SEAMM flowchart for processing the PM7 dataset from the MOPAC input files can be found on Zenodo.

Source Data

The PM7 dataset (and the corresponding SDF file) was generated using the MOPAC input files hosted in MOPAC GitHub repository.

Initial Data Collection and Normalization

Other than the changes detailed in Sec. Curation Rationale, no data modification has been performed on the PM7 dataset.

Personal and Sensitive Information

The PM7 dataset does not involve any personal or sensitive information.

Considerations for Using the Data

Social Impact of Dataset

The PM7 dataset paves the way for applications in (in)organic chemistry, solid-state physics and materials science, among others.

Additional Information

Dataset Curators

James J. P. Stewart, Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO, 80921, USA
Paul Saxe, The Molecular Sciences Software Institute (MolSSI), Blacksburg, VA, 24060, USA
Mohammad Mostafanejad, The Molecular Sciences Software Institute (MolSSI), Blacksburg, VA, 24060, USA

Licensing Information

Creative Commons Attribution 4.0 International License

Citation Information

@article{Stewart:2013:1,
   author = {Stewart, James J. P.},
   doi = {10.1007/S00894-012-1667-X},
   journal = {Journal of Molecular Modeling},
   pages = {1-32},
   publisher = {Springer},
   title = {Optimization of parameters for semiempirical methods VI: More modifications to the NDDO approximations and re-optimization of parameters},
   volume = {19},
   url = {https://link.springer.com/article/10.1007/s00894-012-1667-x},
   year = {2013}
}