National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

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XX	H-bond dimers
XXI	Oddities

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III.D.11.

Calculated Proton Affinity

Name	Species		Species	Name
Trimethylenecycopropane	C6H6	→	C6H7+	benzene, protonated

Bonding changes
Bond type C-C changed by +1 Bond type C=C changed by -1 Bond type H-C changed by +1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	1050
	G3	1048
	G3B3	1048
	G4	1052
	CBS-Q	1017

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Proton Affinities in kJ/mol

Methods with standard basis sets

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
hartree fock	HF	1395	1169	1169	1171	1162	1167	1151	1151	1153	1160	1150	1157	1149	1156	1148
density functional	LSDA	1313	1130	1130	1117	1100	1103	1084	1082	1082	1095	1080	1093	1081	1088	1080
	BLYP	1303	1129	1129	1117	1104	1108	1083	1083	1084	1097	1079	1095	1079
	B1B95	1305	1135	1135	1124	1109	1109	1096	1096	1097	1104	1095	1103	1095	1099	1093
	B3LYP	1322	1141	1141	1133	1120	1124	1102	1101	1102	1113	1098	1112	1098	1104	1096
	B3LYPultrafine					1120							1112	1098	1104	1096
	B3PW91	1320	1144	1144	1134	1119	1123	1107	1105	1106	1115	1105	1114	1104
	mPW1PW91	1327	1149	1149	1140	1125	1128	1112	1111	1112	1121	1110	1119	1109	1116	1108
	M06-2X	1312	1125	1125	1117	1099	1102	1086	1085	1087	1090	1085	1093	1081	1089	1080
	PBEPBE	1306	1132	1132	1118	1103	1106	1086	1086	1087	1099	1084	1096	1084	1088	1081
	PBEPBEultrafine					1103							1096	1083	1088	1081
	PBE1PBE	1329	1148	1148	1138	1122	1122	1109	1108	1110	1119	1107	1116	1107	1112	1105
	HSEh1PBE	1328	1146	1146	1136	1121	1124		1106	1108	1117	1105	1115	1104	1110	1102
	TPSSh		1140	1140	1128	1115	1119	1102	1102		1111		1110	1099	1105	1097
	wB97X-D			1157		1139		1126		1124		1122	1127	1122		1121
	B97D3		1151			1122		1107		1108		1104		1103		1100
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
Moller Plesset perturbation	MP2	1355	1136	1136	1129	1119	1131	1108	1100	1108	1112		1115	1102	1104	1096
	MP2=FULL	1355	1135	1135	1128	1118	1131	1107	1100	1108	1113		1114	1102	1104	1100
	MP3					1128		1120
	MP3=FULL					1127		1119
	MP4		1129			1118				1108			1115		1104
	MP4=FULL		1129			1117				1108			1115		1104
	B2PLYP	1340	1144	1144	1136	1124	1131	1109	1106	1109	1118	1106	1118	1104	1109	1101
	B2PLYP=FULL	1340	1144	1144	1136	1124	1130	1109	1106	1109	1118	1106	1118	1104	1109
Configuration interaction	CID		1148	1148	1146	1144			1130
	CISD		1149	1149	1147	1144			1130
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
Quadratic configuration interaction	QCISD		1121	1121	1116	1120	1131	1112	1105				1117		1110
	QCISD(T)					1115							1113		1104
Coupled Cluster	CCD				1112	1118	1130	1110	1102	1110	1115		1115		1107
	CCSD					1119							1117	1109	1110
	CCSD=FULL					1119							1116		1109
	CCSD(T)					1115							1113
	CCSD(T)=FULL					1114							1112
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ

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Proton Affinities in kJ/mol

Methods with effective core potentials (select basis sets)

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	1199	1190	1173	1158	1165	1165
density functional	B3LYP	1155	1144	1132	1117	1126	1126
Moller Plesset perturbation	MP2	1136	1134			1105	1105

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.