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
(Z)-2-Butenenitrile	C4H5N	→	C4H6N+	pyrrole, beta-protonated

Bonding changes
Bond type C#N lost 1 Bond type C-N gained 1 Bond type C=N gained 1 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	843

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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
hartree fock	HF	1094	877	877	890	880	892	884	870	880	893		876	883	883	883	881
density functional	LSDA	1135	938	938	946	943	952	935	919	928	956			946	931	937
	BLYP	1064	885	885	892	887	897	877	865	874	898			889	872	877
	B1B95	1083	899	899	908	913	886	902	889	898	919			909	910	912	908
	B3LYP	1078	893	893	902	897	907	891	877	886	908		880	899	886	891	884
	B3LYPultrafine					897											884
	B3PW91	1089	911	911	921	916	926	914	900	910	929			920	912	916
	mPW1PW91	1094	920	915	925	925	935	923	909	914	933			928	916	920
	M06-2X			897		892
	PBEPBE	1086	910	910	915	913	923	906	895	904	925			916	905	908
	PBEPBEultrafine					913
	PBE1PBE					921
	HSEh1PBE		913			917		915							913
	TPSSh					914		911			925				909
	wB97X-D			913		918				909			905		911		909
	B97D3		903			908		903		901		897	894		900		897
		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
Moller Plesset perturbation	MP2	1003	833	833	833	868	886		855	870	887		864	873	873		869
	MP2=FULL					869	887	873	857	872					878
	MP3					893
	MP3=FULL					894		899
	B2PLYP					884									879
Configuration interaction	CID					893
	CISD					892
		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
Quadratic configuration interaction	QCISD		867
Coupled Cluster	CCD					884
		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

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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	906	895	898	877	892	892			881
density functional	B3LYP	917	909	906	890	909	909			885
	PBEPBE									903
Moller Plesset perturbation	MP2	841	874	833	863	827	827			871

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.