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
ethanimine	CH3CHNH	→	C2H5NH+	Protonated Aziridine

Bonding changes
Bond type H-N changed by +1 Bond type C=N lost 1 Bond type C-N gained 2

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	769
	G3	769
	G3B3	771
	G4	773
	CBS-Q	768

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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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	1046	857	857	837	832	843	832	828	835	841		831	830	832	824	829	829
density functional	LSDA	1028	847	847	834	831	836	817	814	818	838		814	824	816	811	814
	BLYP	994	837	837	822	816	823	801	801	807	825		800	809	802
	B1B95	1017	855	855	841	837	814	830	827	832	847		834	832	831		832
	B3LYP	1008	845	845	831	825	833	814	813	818	833		810	819	814	808	809
	B3LYPultrafine					825								821	817	811	809
	B3PW91	1015	857	857	845	840	848	833	829	835	848		832	835	833
	mPW1PW91	1019	860	860	847	843	850	836	832	838	851		835	837	836	832	835
	M06-2X	1023	854	854	843	834	843	830	827	831	844		827	831	827	825	823
	PBEPBE	1005	848	848	835	831	838	819	819	824	839		818	824	821	816	818
	PBEPBEultrafine					831								825	823	816	818
	PBE1PBE	1021	859	859	847	841	843	837	835	840	851		834	837	837	831	834
	HSEh1PBE	1019	857	857	846	839	849	832	833	838	849		832	836	833	829	831
	TPSSh		861	861	851	846	854	838	838					841	838	835	836
	wB97X-D			866		846		838		839			835	824	838		834
	B97D3											823
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	1020	838	838	815	824	839	822	817	826	834		819	822	820	804	812
	MP2=FULL	1020	838	838	815	824	840	823	818	827	839		825	823	824	805	820
	MP3					831		836
	MP3=FULL					831		832
	MP4		842			821				825			823	823	818	806	813
	MP4=FULL		842			823				830				823	824	807	818
	B2PLYP					822
Configuration interaction	CID		853	853	833	836			832
	CISD		853	853	832	834			830
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		846	846	823	826	842	827	821	834	839		829	826	828	813
	QCISD(T)					824							824	824	822	807
Coupled Cluster	CCD		846	846	825	830	845	830	825	838	842		833	829	831	816
	CCSD					829							830	829	829	814
	CCSD=FULL															815
	CCSD(T)					822							825	824	822	808
	CCSD(T)=FULL					825							826	825	827	809
		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	aug-cc-pVDZ	aug-cc-pVTZ	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	842	832	840	827	836	837			830
density functional	B3LYP	839	826	829	815	833	833			811
	PBEPBE									818
Moller Plesset perturbation	MP2	821	821	815	815	814	813			817

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.