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
Aziridine	C2H5N	→	C2H5NH+	Protonated Aziridine

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	G4	865

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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	1087	978	978	965	930	941	933	929	935	938		934	931	933	926	930	930
density functional	BLYP	1050	954	954	943	912	920	901	904	908	918			907	902	892
	B1B95	1055	955	955	943	913	886	905	904	908	915			906	908
	B3LYP	1059	960	960	948	916	924	909	909	914	922		909	911	909	900	904
	B3LYPultrafine					916									909		904
	B3PW91	1058	962	962	951	918	925	913	912	916	923			914	912	905
	mPW1PW91	1059	965	962	952	921	929	917	915	917	923			917	916	905
	M06-2X			953		904
	PBEPBE	1050	951	951	940	908	916	900	901	905	913			903	900	891	894
	PBEPBEultrafine					908
	PBE1PBE					914
	HSEh1PBE		959			913		909							909
	TPSSh					919		914							914
	wB97X-D			971		924		920		922			921	906	919		916
	B97D3											914
		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	1103	966	966	948	910	925		905	912	912		911	910	901	891
	MP2=FULL		966			910	925	910	905	913				910
	MP3					918
	MP3=FULL					918		922
	MP4					915
	B2PLYP					914									906
Configuration interaction	CID					923
	CISD		977			923
		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		974			919	934	921	915	924				921
	QCISD(T)					916
Coupled Cluster	CCD					919								921
	CCSD					919
	CCSD(T)					916	931
		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	960	926	958	928	957	957			932
density functional	B3LYP	944	912	939	910	942	942			906
	PBEPBE									897
Moller Plesset perturbation	MP2	938	901	935	901	936	936			898

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.