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
Pyridine	C5H5N	→	C5H6N+	Pyridinium

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	G4	888

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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	1122	969	969	970	945	956	944	939	949	961		946	946	950	941	947	947
density functional	BLYP	1087	959		959	938	947	925		934	950			935	932	923
	B1B95	1083	948	948	949	935	907	921	917	925	940			925	935		932
	B3LYP	1092	961	961	962	939	948	930	929	937	952		931	937	936	928	932
	B3LYPultrafine					939		930							936		932
	B3PW91	1091	960	960	963	940	949	935	931	939	953			939	940	933
	mPW1PW91	1092	965	960	963	944	954	939	935	939	952			943	940	932
	M06-2X			949		923
	PBEPBE	1085	953	953	956	933	942	924	923	931	946			931	930	922
	PBEPBEultrafine					933
	PBE1PBE					936
	HSEh1PBE		957			936		930							936
	TPSSh					943		936							941
	wB97X-D			968		945		939		943			941	939	945		942
	B97D3		969			950		942		949		943	944		948		944
		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	1129	955	955	949	925	943		912	928	935			927	921		914
	MP2=FULL					925			912	928					924
	MP3					937
	MP3=FULL					937
	B2PLYP					934
		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						954			941
Coupled Cluster	CCD					935
		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	934	957	934	957	956			948
density functional	B3LYP	952	929	947	925	951	951			934
	PBEPBE									928
Moller Plesset perturbation	MP2	940	913	933	909	937	936			918

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.