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
aluminum monohydride	AlH	→	AlH2+	aluminum dihydride cation

Bonding changes
Bond type H-Al changed by +1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G4	794

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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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
hartree fock	HF	1189		832	819	832	836	835	833	837	838		835	832	836	838	832	837	838	837
density functional	LSDA	1161	785	786	781	784	787	786	786	789	790			785	790		785
	BLYP		815	817	811	816	820	818	817	821	822			816	822
	B1B95	1195		822	813	820	824	822	821	825	826			820	826		820
	B3LYP	1191	817	821	813	820	823	822	821	825	826		824	819	825	826	819	826	826
	B3LYPultrafine					820												826
	B3PW91		821	825	816	824	827	826	826	829	830			825	830
	mPW1PW91	1166	821	824	815	825	828	827	827	829	829			826	831
	M06-2X			814		806
	PBEPBE		810	813	806	813	816	814	815	818	818			813	818
	PBE1PBE					818
	HSEh1PBE		814			818		820							824
	TPSSh					835		837			842				842
	wB97X-D			835		831		833		835			835	833	836			836
	B97D3		833			835		837		840		840	840		841			842
		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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2		825	823	821	822	837	835	823	839	832		836	829	833		828	833
	MP2=FULL		824			821	835	834	821	837				829
	MP3					816
	MP3=FULL					815		828
	MP4		820			813
	B2PLYP					820									826
Configuration interaction	CID					812			814
	CISD					813
		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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		819			811	825	824	813	830				818	825
	QCISD(T)					810								817	823
Coupled Cluster	CCD		819			811	825	824	813					818	825
	CCSD					811
	CCSD(T)													817	823
		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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	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	821	831	823	828	819	820			837
density functional	B3LYP	820	827	821	826	816	817			824
	PBEPBE									818
Moller Plesset perturbation	MP2	822	817	823	814	819	824			834

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.