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
1-Propanamine	NH2CH2CH2CH3	→	C3H7NH3+	n-propylamine, protonated

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	G2	870
	G3	871
	G3B3	874
	G4	875
	CBS-Q	870

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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	1104	966	966	939	931	940	929	932	936	940		932	935	935	928	931	931
density functional	LSDA		954			910	914	892	899	900	911		892	903	895	887	889
	BLYP	1097	970	970	945	928	933	909	919	920	932		911	921	914	903	907
	B1B95	1095	967	967	942	927	927	916	923	924	931		918	923	920	912	916
	B3LYP	1098	968	968	942	928	934	914	921	923	932		915	924	918	909	912
	B3LYPultrafine		968			928	934	914	921				915	924	918	909	912
	B3PW91	1100	970	970	946	931	937	921	926	927	936		922	928	925	917	920
	mPW1PW91	1099	969	969	945	931	937	921	926	927	935		922	928	925	916	920
	M06-2X	1093	959	959	933	918	924	908	913	914	922		909	917	909	906	905
	PBEPBE	1099	968	968	943	926	931	911	919	920	930		912	920	915	905	909
	PBEPBEultrafine		968			926	931	911	919				912	920	915	905	909
	PBE1PBE	1101	967	967	942	928	928	917	923	925	932		919	925	921	913	916
	HSEh1PBE	1100	967	967	942	927	933	917	922	924	932		918	924	921	912	916
	TPSSh	1095	972	972	950	935	940	924	930	932	939		926	931	928	920	923
	wB97X-D	1103	975	975	948	934	939	923	929	930	938		925	901	928	919	923
	B97D3	1101	983	983	960	943	948	929	936	937	947	926	931	937	934	924	928
		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	1140	975	975	942	926	937	917	921	924	928		918	927	915	905	906
	MP2=FULL	1140	975	975	943	926	938	918	921	925	930		919	927	917	905	909
	MP3					931		926					927	933
	MP3=FULL		979	979	948	932	943	926	928	932	937		927	934	926	914
	MP4		980			929				929			923	931	919	908
	MP4=FULL		980			929				929				931		908
	B2PLYP	1112	970	970	941	926	934	914	921	923	930		916	924	917	907	910
	B2PLYP=FULL	1112	970	970	941	926	934	915	921	923	931		916	924	917	907
	B2PLYP=FULLultrafine	1112	970	970	941		934	915	921	923	931		916			907
Configuration interaction	CID		978	978	948	933			931
	CISD		979	979	949	933			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
Quadratic configuration interaction	QCISD		982			932	943	925		932	935		927			913
	QCISD(T)					930							924	932
	QCISD(T)=FULL					930		923						933		910
Coupled Cluster	CCD		981			932	943	926		933	935		928			915
	CCSD					932					935					914
	CCSD=FULL					932					937		928			914
	CCSD(T)					930	942		926				924			910
	CCSD(T)=FULL					931							925
		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	939	931	935	929	934	934			932
density functional	B3LYP	940	927	932	920	938	938			915
	PBEPBE									912
	wB97X-D	949	937	942	931	945	945
Moller Plesset perturbation	MP2	937	921	930	917	933	934			912

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.