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
Formaldehyde	H2CO	→	CH2OH+	hydroxymethyl cation

Bonding changes
Bond type C=O lost 1 Bond type C-O gained 1 Bond type H-O gained 1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	667
	G3	668
	G3MP2	669
	G4	670
	CBS-Q	665

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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	890	732	732	720	723	742	733	719	738	745	734	732	739	739	738	732	737	737	739	737
density functional	LSDA		691	691			697	680		686	701	680	677	694	686		680	682
	BLYP	864	708	708	691	701	715	694	689	705	719	696	693	710	703		694	697		703
	B1B95	855	709	709	695	703	726	705	695	712	722	706	703	714	712		704	708		712
	B3LYP	864	710	710	695	704	719	702	693	711	723	703	700	714	709	707	701	705	705	709
	B3LYPultrafine		710			704	719	702	693			703	700	714	709		701	705
	B3PW91	861	711	711	698	707	722	708	697	715	726	710	707	718	715		708	712		715
	mPW1PW91	861	712	712	698	707	723	709	698	716	727	711	708	719	716		708	713		719
	M06-2X	858	705	705	692	700	715	702	689	707	718	701	699	712	706		702	702
	PBEPBE	861	705	705	689	699	714	696	688	705	718	698	695	709	704		695	699		704
	PBEPBEultrafine		705			699	714	696	688			698	695	709	704		695	699
	PBE1PBE	862	709	709	695	704	704	706	695	714	724	708	705	716	714		706	710
	HSEh1PBE	862	709	709	695	704	720	706	695	713	723	707	704	716	713		705	709
	TPSSh	862	714	714	700	710	724	710	700	718	728	712	709	721	717	714	710	713	713
	wB97X-D	864	717	717	704	712	727	713	702	720	731	715	713	715	721	720	713	718
	B97D3	864	718	718	704	714	728	712	704	721	732	714	711	723	720	717	711	715	716
		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	879	702	702	680	690	714	698	682	710	710	693	699	712	704	699	692	696	696	704
	MP2=FULL	879	702	702	680	690	714	698	682	710	710	693	699	712	706	699	692	698	696
	MP3					703		707				709	715	725	719
	MP3=FULL		712	712	694	703	728	714	697	724	723	709	715	725	721		708	714
	MP4		709			697				716		698	705	719	709		698	701
	MP4=FULL		710			696				716		698		719	711		699	703
	B2PLYP	871	708	708	691	699	717	701	690	711	719	700	700	714	708		698	702
	B2PLYP=FULL	871	708	708	691	699	717	701	690	711	719	700	700	714	708		698	702
	B2PLYP=FULLultrafine					699												702
Configuration interaction	CID		715	715	697	707			701			715
	CISD			718	700	708			702			715
		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		717	717	697	705	729	715	698	725	725	709	715	726	719		709	713		719
	QCISD(T)					701			694			704	711	723	714		704	707
Coupled Cluster	CCD		710	710	691	703	726	713	696	723	723	709	714	724	718		707	712
	CCSD					705					725	709	715	726	719	715	708	712
	CCSD=FULL					704					725	709	715	726	721	715	709	714
	CCSD(T)					701	725	710	694	721	721	704	711	723	715	709	704	707	706	715
	CCSD(T)=FULL					701						704	711	723	716	710	704	709	707
		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	720	722	718	722	721	721			737
density functional	B3LYP	697	704	692	700	697	697			707
	PBEPBE									701
	wB97X-D	709	715	703	711	706	706
Moller Plesset perturbation	MP2	679	686	673	684	677	677			700

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.