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
aminomethylene	CHNH2	→	CH2NH2+	methyleneamine cation

Bonding changes
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	971
	G3	973
	G3B3	974
	G4	974
	CBS-Q	971

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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	1193	1036	1036	1039	1032	1039	1021	1020	1025	1036		1021	1025	1025	1023	1013	1021	1021	1021
density functional	BLYP	1193	1046	1046	1046	1029	1033	1003	1008	1012	1026		1003	1013	1008		992	1000
	B1B95	1198	1048	1048	1052	1033	1058	1015	1016	1020	1031		1014	1020	1017		1005	1011
	B3LYP	1197	1048	1048	1049	1033	1037	1011	1013	1018	1031		1010	1018	1014	1011	1000	1007	1008
	B3LYPultrafine		1048			1033	1037	1011	1013				1010	1018	1014		1000	1007
	B3PW91	1203	1051	1051	1054	1036	1040	1019	1019	1023	1035		1018	1024	1021		1009	1016
	mPW1PW91	1204	1050	1050	1054	1036	1041	1018	1019	1024	1035		1018	1024	1021		1010	1016
	M06-2X	1197	1041	1041	1043	1022	1027	1004	1004	1008	1020		1003	1011	1003		995	998
	PBEPBE	1204	1046	1046	1049	1030	1034	1007	1010	1015	1027		1007	1016	1010		997	1003
	PBEPBEultrafine		1046			1030	1034	1007	1010				1007	1016	1010		997	1003
	PBE1PBE	1207	1048	1048	1052	1034	1034	1016	1017	1021	1033		1015	1022	1018		1007	1012
	HSEh1PBE	1206	1048	1048	1052	1034	1038	1015	1016	1021	1032		1015	1022	1018		1006	1012
	TPSSh	1198	1048	1048	1055	1039	1043	1021	1022	1027	1038		1021	1028	1024	1021	1013	1019	1019
	wB97X-D	1203	1055	1055	1057	1039	1042	1020	1021	1025	1036		1021	1025	1024	1021	1011	1019	1019
	B97D3		1053			1041		1020		1027		1017	1020		1023			1017
		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	1264	1068	1068	1063	1042	1054	1028	1023	1031	1038		1027	1033	1022	1017	1008	1012	1013
	MP2=FULL	1265	1068	1068	1063	1043	1056	1029	1023	1032	1041		1027	1034	1027	1019	1009	1017	1015
	MP3					1040		1023					1027	1032	1022
	MP3=FULL		1068	1068	1063	1041	1054	1030	1022	1031	1039		1028	1033	1028		1009	1018
	MP4		1068			1040				1029			1026	1031	1019		1005	1010
	MP4=FULL		1068			1041				1030				1032	1026		1006	1015
	B2PLYP	1218	1054	1054	1053	1035	1042	1016	1016	1022	1033		1015	1023	1016		1002	1008
	B2PLYP=FULL	1218	1054	1054	1053	1036	1043	1016	1016	1022	1034		1015	1023	1017		1002	1010
	B2PLYP=FULLultrafine	1218	1054	1054	1053		1043	1016	1016	1022	1034		1015				1002
Configuration interaction	CID		1065	1065	1061	1040			1022
	CISD		1065	1065	1061	1040			1023
		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		1068	1068	1063	1039	1052	1027	1020	1029	1036		1027	1031	1021		1007	1013
	QCISD(T)					1039			1019				1025	1031	1019		1004	1009
	QCISD(T)=FULL					1040		1027						1032	1025	1017	1005	1015	1013
Coupled Cluster	CCD		1068	1068	1062	1039	1051	1027	1020	1029	1036		1027	1031	1021		1007	1013
	CCSD					1039					1036		1027	1031	1021	1017	1007	1013
	CCSD=FULL					1040					1039		1028	1032	1028	1020	1008	1018
	CCSD(T)					1039	1052		1020				1025	1031	1019	1014	1004	1010	1010
	CCSD(T)=FULL					-2387							1026	1032	1025	1017	1005	1015	1014
		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	1020	1016	1016	1016	1022	1022			1022
density functional	B3LYP	1021	1009	1016	1006	1032	1032			1010
	PBEPBE									1006
	wB97X-D	1036	1022	1031	1019	1042	1043
Moller Plesset perturbation	MP2	1033	1018	1029	1017	1038	1037			1018

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.