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
nitroxide	H2NO	→	NH2OH+	Hydroxylamine cation

Bonding changes
Bond type N=O lost 1 Bond type H-N lost 2 Bond type NO gained 1 Bond type HN gained 2 Bond type HO gained 1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	702
	G3	702
	G3B3	704
	G4	704
	CBS-Q	697

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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	840	710	710	683	713	735	722	712	732	740		725	734	735	733	724	730	731	730
	ROHF		704	704	679	715	734	704	712	732			725	733	736	735	726	732	733
density functional	BLYP		753	753	708	728	742	709	714	730	747		712	740	726		708	713
	B1B95	904	737	737	701	724	724	715	713	730	743			736	730		715	721
	B3LYP		741	741	702	725	739	712	712	729	744		714	738	724	722	712	716	717
	B3LYPultrafine		741			725	739	712	712				714	738	727		712	716
	B3PW91		742	742	705	728	742	720	715	733	747			740	734		720	725
	mPW1PW91		758	758	723	746	761	738	735	752	765			759	753		738	744
	M06-2X		729	729	694	718	732	710	704	720	736		709	731	719		711	711
	PBEPBE		748	748	707	728	742	712	714	731	746		716	739	729		712	717
	PBEPBEultrafine		748			728	742	712	714				716	739	729		712	717
	PBE1PBE		737	737	701	725	725	717	713	731	744			738	732		717	722
	HSEh1PBE		737	737	701	724	739	716	713	730	744			738	730		716	721
	TPSSh				727	751	765	741	739				745	763	756		742	747
	wB97X-D	907	742	742	706	730	744	722	718	735	748			742	737	734	722	729	730
	B97D3											729
		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		775	775	732	746	769	744	737	764	764		751	771	756	748	739	742	742
	MP2=FULL		775	775	732	746	770	744	737	764			751	771	757	748	739	744	743
	ROMP2		758	758	714	725	748	724	716	744	743		731		735		717
	MP3					748		749					754	772	758
	MP3=FULL		774	774	732	748	771	749	740	767	766		754	773			742	747
	MP4		779			749				769			754	775			741
	MP4=FULL		779			749				769				775			741	744
	B2PLYP				702	724	741	714	713	733	743		719	741	729		713	717
	B2PLYP=FULL				702	724	741	714	713	734	743		719	741	729		713	717
	B2PLYP=FULLultrafine		744	744	702		741	714	713	734	743		719				713
Configuration interaction	CID		772	772	731	748			741
	CISD		772	772	730	747			741
		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		780	780	733	750	773	749	742	769	767		755	775	759		743	746
	QCISD(T)					748			742				754	775	758		740
	QCISD(T)=FULL					748		747						775	760		741	745	744
	QCISD(TQ)					747		745						774	758		740
	QCISD(TQ)=FULL					747								775	759		740
Coupled Cluster	CCD		778	778	735	750	772	750	742	768	767		756	774	759		744	747
	CCSD					748					767		755	774	759	751	742	746
	CCSD=FULL					748					767		755	774	760	751	743	747
	CCSD(T)					748	772		741				754	775	758		740
	CCSD(T)=FULL					748							755	775			741	745
		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	680	712	681	714	683	683			732
density functional	B3LYP	692	715	690	714	698	699			721
	PBEPBE									723
	wB97X-D	699	723	696	721	706	706
Moller Plesset perturbation	MP2	721	735	719	734	727	727			750

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.