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
Methanimine	CH2NH	→	CH2NH2+	methyleneamine cation

Bonding changes
Bond type H-N changed by +1 Bond type C=N lost 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	823
	G3	825
	G3B3	826
	G3MP2	823
	G4	826
	CBS-Q	823

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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	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	1044	926	926	920	892	903	893	890	897	902		893	896	895	893	886	891	892	895	891
density functional	LSDA	1010	893	893	883	855	862	845	846	851	862			855	847		838			847
	BLYP	999	902	902	893	868	876	856	860	866	877		858	867	861		850	854		861
	B1B95	1003	904	904	896	873	877	864	847	870	877		869	870	871		862	866		871
	B3LYP	1008	908	908	900	873	882	865	867	873	882		866	874	869	866	859	863	864	869
	B3LYPultrafine		908			873	882	866	867				866	874	869		859	863
	B3PW91	1008	911	911	905	877	885	873	872	878	885		873	878	875		866	871		875
	mPW1PW91	1010	914	912	905	880	889	876	875	879	886		874	881	878		867	871		878
	M06-2X	1009	902	902	896	864	873	861	859	864	872		860	866	859		855	855
	PBEPBE	1001	901	901	894	867	875	859	861	867	875		860	867	863		852	857		863
	PBEPBEultrafine		901			867	875	859	861				860	867	863		852	857
	PBE1PBE	1011	909	909	902	874	874	870	870	876	883		871	876	873		863	868
	HSEh1PBE	1011	909	909	902	874	883	870	869	876	883		870	876	872		863	867
	TPSSh	1002	909	909	904	878	886	873	873	879	886		874	879	876	873	867	871	871
	wB97X-D	1015	920	920	912	883	890	877	877	883	890		879	883	881	879	871	877
	B97D3		913			881		874		882		872	875		878			872
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2	1034	907	907	892	866	882		861	870	872		865	872	862	858	850	854	854	862
	MP2=FULL	1034	907	907	892	866	883	867	861	871	875		866	872	866	860	851	857	856
	MP3					874		890					876	880	873
	MP3=FULL		914	914	901	874	891	877	870	881	883		877	881	876		862	869
	MP4		912			869				874			869	876	865		854	857
	MP4=FULL		912			869				875				877	869		855	860
	B2PLYP	1019	908	908	898	871	882	866	865		879		866	873	867		856	860
	B2PLYP=FULL	1019	908	908	898	871	882	866	865	873	879		866	873	868		856	861
	B2PLYP=FULLultrafine	1019	908	908	898		882	866	865	873	879		866				856
Configuration interaction	CID		916	916	904	878			875
	CISD		919	919	907	879			876
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		918	918	904	875	892	878	872	882	883		877	882	875		863	868
	QCISD(T)					871			867				872	878	869		857	861
	QCISD(T)=FULL					871		874						879	872	866	858	864	864
Coupled Cluster	CCD		912	912	899	873	890	876	869	880	882		876	880	874		862	867
	CCSD					875					883		877	882	874		863	867
	CCSD=FULL					875					885		877	882	878	873	863	870
	CCSD(T)					871	888		867				873	878	869	864	857	861	861
	CCSD(T)=FULL					-2555							873	879	872	866	858	864	864
		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	cc-pV(T+d)Z	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	915	886	911	885	912	912			893
density functional	B3LYP	893	866	889	863	893	893			866
	PBEPBE									860
	wB97X-D	912	882	907	879	907	907
Moller Plesset perturbation	MP2	884	857	878	855	882	881			859

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.