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
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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
Ethylamine	CH3CH2NH2	→	(CH3)2NH2+	dimethylammonium cation

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

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G4	854

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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	1101	951	951	917	918	921	911	916	918	923		915	918	916	907	913	913
density functional	BLYP	1095	954	954	925	914	915	891	900	899	915			902	893	881
	B1B95	1091	946	946	915	908	874	892	899	898	909			900	897	887	892
	B3LYP	1095	952	952	922	914	915	895	902	902	915		895	904	897	886	891
	B3LYPultrafine					914		895							897		891
	B3PW91	1093	950	950	922	914	915	899	905	904	914			906	901	891	896
	mPW1PW91	1092	953	950	921	917	918	901	907	904	914			909	904	891
	M06-2X			942		903					904				889		884
	PBEPBE	1093	948	948	920	908	909	888	896	896	908			897	890	879	883
	PBEPBEultrafine					908
	PBE1PBE					910
	HSEh1PBE		947			909		894							896
	TPSSh					923		908			924				910
	wB97X-D			957		919		903		909			904	885	907		902
	B97D3											905
		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	1141	958	958	920	908	917		900	903	907		899	905	893	881	884
	MP2=FULL		958	958	920	909	918	898	900	903	909			906	895		886
	MP3					914		930
	MP3=FULL					914		907
	MP4		965			913
	B2PLYP					911					912				896		888
Configuration interaction	CID		963	963	927	917			912
	CISD		964	964	928	917			912
		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		967	967	930	915	925	907	909	913	916			915	904		897
	QCISD(T)					916
Coupled Cluster	CCD		966	966	929	916	925	908	909					915
	CCSD					916					916				904
	CCSD=FULL					916					918				907
	CCSD(T)					915
		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	920	920	913	915	911	911			914
density functional	B3LYP	923	913	910	903	917	917			893
	PBEPBE									886
Moller Plesset perturbation	MP2	919	905	911	899	913	913			889

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.