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
Dihydrogen cyanide radical	H2CN	→	CH2NH+	Methanimine cation

Bonding changes
Bond type H-N gained 1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	682
	G3	683
	G3B3	688
	G4	689
	CBS-Q	681

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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	803	732	732	723	715	727	720	714	725	731		722	723	726	726	716	724	725	724
	ROHF		710	710	700	693	705	685	692	702			700	700	703	703	694	702	702
density functional	BLYP	811	745	745	736	724	734	716	717	726	739		719	728	724
	B1B95	807	741	741	734	721	721	720	717	727	736		723	727	727		717	724
	B3LYP	812	743	743	735	722	732	718	716	726	737		721	727	725	723	715	721	722
	B3LYPultrafine					722								727	725		715	721
	B3PW91	812	744	744	738	725	736	725	721	732	740		728	732	732
	mPW1PW91	811	743	743	737	725	735	724	721	731	740		727	731	731		722	728
	M06-2X	810	733	733	725	711	721	709	705	715	725		712	717	713		707	711
	PBEPBE	812	743	743	735	724	734	719	718	729	739		723	729	727		717	723
	PBEPBEultrafine					724								729	727		717	723
	PBE1PBE	813	741	741	734	722	722	721	718	729	737		725	728	728		719	725
	HSEh1PBE	812	741	741	734	722	733		718	728	737		724	728	728		719	725
	TPSSh		743	743	738	728	738	726	723		742			733	733		724	729
	wB97X-D			748		727		726		733			730	729	734			731
	B97D3		752			735		731		740		735	735		739			735
		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	857	759	759	745	723	741	727	718	734	738		730	735	728	725	718	723	723
	MP2=FULL	857	759	759	745	723	742	728	718	735	740		730	735	732	727	719	726	725
	ROMP2	832	735	735	718	704	722	709	700	717	720		712	716	712		700
	MP3					724		729
	MP4		762			722				735			730	735	728		717	722
	MP4=FULL		762			723				736				736	732		718	726
Configuration interaction	CID		759	759	746				720
	CISD		754	754	740	721			718
		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		751	751	735	716	734	721	713	729	731		725	728	725		713	719
	QCISD(T)					714							723	727	721		709
Coupled Cluster	CCD		762	762	748	724	742	729	720	736	739		733	736	731		720
	CCSD					716							725	728	724		712	719
	CCSD=FULL					716							726	729	729	724	713	724
	CCSD(T)					714							723	727		718	710	716
	CCSD(T)=FULL					715							724	728	726			721	719
		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	721	713	717	713	723	722			725
density functional	B3LYP	734	719	726	714	737	737			723
	PBEPBE									725
Moller Plesset perturbation	MP2	745	720	737	715	746	746			726

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.