National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 19	April 2018
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
hydroxymethylimine	HOCHNH	→	H2CONH2+	protonated formamide

Bonding changes
Bond type H-N changed by +1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	825
	G3	826
	G3B3	827
	G4	827
	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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
hartree fock	HF	1076	924	924	904	892	904	889	890	898	908		890	895	901	898	895	886	893	894
density functional	LSDA	1063	902	902	877	862	870	844	850	857	873		846		866	853		841	845
	BLYP	1053	913	913	889	877	886	856	867	874	890		860		881	869
	B1B95	1054	914	914	894	879	879	868	874	880	893		871		885	878		865
	B3LYP	1057	915	915	893	880	890	864	872	879	893		867	871	885	875	871	861	867	868
	B3LYPultrafine					880									885	875		861	867
	B3PW91	1058	918	918	897	884	893	872	877	884	897		875		889	882
	mPW1PW91	1059	917	917	897	883	894	872	877	885	897		876		889	883		870	876
	M06-2X	1055	904	904	885	868	878	858	861	867	882		858		874	863		856	856
	PBEPBE	1056	911	911	890	877	886	860	868	876	889		863	867	881	871		857	862
	PBEPBEultrafine					877									881	871		857	862
	PBE1PBE	1061	915	915	895	881	881	870	875	882	894		872		887	880		867	872
	HSEh1PBE	1060	915	915	894	880	890		874	882	894		872		887	879		866	872
	TPSSh										897
	wB97X-D			926		888		876		888			880		876	888			881
	B97D3		922			890		875		890		877				887			878
		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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
Moller Plesset perturbation	MP2	1079	910	910	877	864	883	858	862	873	878		861	859	880	865	857	848	852	852
	MP2=FULL	1079	910	910	877	865	884	859	862	874	881		861		880	868	859	848	855	855
	MP3					873		871
	MP4		914			869				879			866		885	869		853	856
	MP4=FULL		914			870				879					886	873		854	860
Configuration interaction	CID		919	919	891	880
	CISD		920	920	892	880			879
		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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
Quadratic configuration interaction	QCISD		918	918	887	875	894	870	872	885	889		873		890	878		861	867
	QCISD(T)					871							869		887	872		855	860
Coupled Cluster	CCD		913	913	883	873	892	870	871	884	888		873		889	877		861	867
	CCSD					874							873		890	877	871	861	867
	CCSD=FULL					875							874		891	881		862	870
	CCSD(T)					871							869		887	872	865	855	860
	CCSD(T)=FULL					871							869		888	876	867	856	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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ

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Proton Affinities in kJ/mol

Methods with effective core potentials (select basis sets)

		daug-cc-pVDZ	daug-cc-pVTZ	daug-cc-pVQZ	Sadlej_pVTZ	CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF					896	881	895	881	899	899
density functional	B3LYP					880	866	878	864	886	886
Moller Plesset perturbation	MP2					864	850	859	847	866	866

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.