National Institute of Standards and Technology

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

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.D.11.

Calculated Proton Affinity

Name	Species		Species	Name
formaldoxime	CH2NOH	→	NH2CHOH+	Formamide, O-protonated

Bonding changes
Bond type H-C changed by -1 Bond type C=N lost 1 Bond type N-O lost 1 Bond type H-N gained 2 Bond type C=O gained 1 Bond type C-N gained 1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	982
	G3	983
	G3B3	983
	G4	984
	CBS-Q	980

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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)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
hartree fock	HF	1144	1075	1075	1065	1063	1082	1068	1062	1076	1087		1068	1076	1079	1077	1065	1075	1076	1075
density functional	BLYP	1111	1036	1036	1017	1015	1030	1000	1009	1020	1036		1007	1023	1017		999	1008
	B1B95	1123	1054	1054	1040	1034	1034	1029	1031	1044	1055		1034	1044	1042		1028
	B3LYP	1121	1049	1049	1032	1029	1044	1020	1024	1036	1050		1024	1038	1034	1031	1018	1027	1028
	B3LYPultrafine		1049			1029	1044	1020	1024				1024	1038	1034		1018	1027
	B3PW91	1126	1056	1056	1041	1035	1051	1031	1032	1045	1056		1036	1045	1044		1029	1038
	mPW1PW91	1127	1058	1058	1043	1037	1053	1033	1035	1048	1059		1038	1048	1047		1032	1041
	M06-2X	1124	1048	1048	1034	1024	1039	1020	1021	1032	1046		1023	1035	1031		1020	1025
	PBEPBE	1122	1042	1042	1025	1020	1035	1009	1016	1028	1040		1016	1029	1025		1008	1016
	PBEPBEultrafine		1042			1020	1035	1010	1016				1016	1029	1025		1008	1016
	PBE1PBE	1130	1056	1056	1041	1035	1035	1030	1032	1046	1056		1035	1045	1044		1029	1037
	HSEh1PBE	1129	1056	1056	1040	1034	1050	1029	1031	1044	1056		1034	1045	1043		1028	1037
	TPSSh		1042	1042	1028	1027	1042	1021	1024				1026	1036	1035		1020	1028
	wB97X-D	1130	1067	1067	1048	1042	1057	1037	1039	1051	1063		1043	1051	1052	1050	1036	1046	1048
	B97D3											1034
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	1142	1044	1044	1017	1024	1047	1022	1023	1043	1048		1027	1044	1036	1031	1016	1024	1025
	MP2=FULL	1142	1045	1045	1017	1025	1049	1023	1024	1044	1053		1028	1045	1041	1034	1017	1029	1029
	MP3					1026		1029					1032	1045	1042
	MP3=FULL		1040	1040	1019	1027	1051	1030	1026	1046	1057		1033	1047	1047		1024	1038
	MP4		1038			1019				1037			1020	1039	1030		1010	1018
	MP4=FULL		1039			1020				1038				1041	1036		1011	1023
	B2PLYP	1132	1048	1048	1027	1027	1046	1021	1024	1039	1049		1025	1040	1035		1017	1025
	B2PLYP=FULL	1132	1048	1048	1028	1028	1046	1021	1024	1039	1051		1026	1041	1036		1018	1027
	B2PLYP=FULLultrafine	1132	1048	1048	1028		1046	1021	1024	1039	1051		1026				1018
Configuration interaction	CID		1051	1051	1031	1040			1040
	CISD		1053	1053	1033	1040			1040
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		1039	1039	1017	1025	1048	1025	1024	1043	1051		1029	1045	1041		1019	1031
	QCISD(T)					1017			1017				1021	1038	1032		1010	1020
	QCISD(T)=FULL					1019		1019						1040	1037		1012	1025
Coupled Cluster	CCD		1035	1035	1014	1024	1047	1026	1023	1043	1051		1029	1043	1041		1020
	CCSD					1025					1051		1029	1044	1041		1019	1031
	CCSD=FULL					1026					1056		1030	1045	1046		1021
	CCSD(T)					1017	1041		1017				1021	1038	1032		1011	1020
	CCSD(T)=FULL					1019							1022	1039	1037		1012
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-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	1042	1049	1043	1050	1051	1051			1077
density functional	B3LYP	1009	1013	1005	1011	1020	1020			1031
	PBEPBE									1021
	wB97X-D	1030	1033	1026	1031	1037	1037
Moller Plesset perturbation	MP2	991	1006	986	1002	999	998			1032

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.