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
diethylamine	NH(C2H5)2	→	NC4H12+	tetramethyl ammonium cation

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

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	887
	G3	885
	G3B3	885
	CBS-Q	882

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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	1132	980	980	931	933	934	924	930	930	936		929	926	928	920	925	925
density functional	LSDA		956			913	910	888	892	892	912			895	887	881	883
	BLYP	1132	972	972	938	931	929	904	909	908	931		901	910	903
	B1B95	1118	974	974	932	925	925	908	914	913	925		910	909	910	900	907
	B3LYP	1130	973	973	935	930	928	908	913	912	930		907	913	908	900	904
	B3LYPultrafine					931								913	909	900	905
	B3PW91	1122	970	970	933	927	925	909	914	913	926		909	912	909
	mPW1PW91	1122	971	971	933	928	926	910	915	914	927		910	912	910	903	907
	M06-2X	1138	975	975	937	931	930	915	920	920	931		918	918	915	911	913
	PBEPBE	1126	967	967	931	923	921	900	905	904	922		899	905	900	891	895
	PBEPBEultrafine					924								905	900	892	896
	PBE1PBE	1124	970	970	930	925	925	907	912	911	924		907	910	907	900	904
	HSEh1PBE	1124	969	969	930	925	923		912	911	924		907	910	908	900	904
	TPSSh					944		926			944				926
	wB97X-D			986		940		922		926			923	954	923		920
	B97D3											930
		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	1190	990	990	946	939	947	929	928	932	943		935	932	925	917	919
	MP2=FULL	1190	990	990	946	940	948	931	927	932	952		935	933	927	919	923
	MP3					939		918
	MP3=FULL					940		934
	MP4		998			944				939				939
	MP4=FULL		999			945				939
Configuration interaction	CID		992	992	947	941			933
	CISD		993	993	948	941			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		998	998	953	942	951	935	932	938			942	938		924
	QCISD(T)					944							942	939
Coupled Cluster	CCD		996	996	951	941	950	935	932	938			942	937	932
	CCSD					942							942	937
	CCSD=FULL					943							943	939
	CCSD(T)					944							942	939
	CCSD(T)=FULL													940
		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	933	939	922	930	922	922			926
density functional	B3LYP	940	936	921	918	930	930			905
	PBEPBE									897
Moller Plesset perturbation	MP2	950	940	941	933	944	944			923

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.