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
2-Propanamine, 2-methyl-	C(CH3)3NH2	→	NC4H12+	tetramethyl ammonium cation

Bonding changes
Bond type H-C changed by +3 Bond type C-N changed by +3 Bond type H-N lost 2 Bond type C-C lost 3

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

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Proton Affinities in kJ/mol

Methods with standard basis sets

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31+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					911	893					898					896
density functional	BLYP					913
	B3LYP								882			876			866	873
	B3PW91	1112							880
	mPW1PW91	1110		934										877
	M06-2X			931		896
	PBEPBE	1115		935	900										855
	PBE1PBE					898
	HSEh1PBE		930			898								873
	TPSSh					925	897			919				900
	wB97X-D			944		909	881		886			882	881	884		879
	B97D3		959			926	895		899		892	893		896		890
		STO-3G	3-21G	3-21G*	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	1174				896		878		893		881
	MP2=FULL								878
	MP3=FULL					900	888
		STO-3G	3-21G	3-21G*	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									897
density functional	B3LYP									875
	PBEPBE									863
Moller Plesset perturbation	MP2									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.