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
Hydrogen Telluride	H2Te	→	H3+	hydrogen trimer cation

Bonding changes
Bond type H-Te lost 2 Bond type H-H gained 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*
hartree fock	HF	-17189211	-17283823	-17284034
density functional	BLYP	-17194356	-17290806	-17291015
	B3LYP	-17194720	-17290825	-17291035
	B3PW91	-17195113	-17291068	-17291279
	mPW1PW91	-17196087	-17291910	-17292122
	M06-2X			-17291950
	PBEPBE	-17193076	-17289255	-17289468
	wB97X-D			-17291357
	B97D3		-17300734
		STO-3G	3-21G	3-21G*
Moller Plesset perturbation	MP2	-17189229	-17283895	-17284270
	MP2=FULL	-17189229	-17283921	-17284314
Configuration interaction	CID		-17283914	-17284285
	CISD		-17283916	-17284288
		STO-3G	3-21G	3-21G*
Quadratic configuration interaction	QCISD		-17283922	-17284307
Coupled Cluster	CCD		-17283920	-17284303
		STO-3G	3-21G	3-21G*

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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	-20245		-20249		-20252	-20302			-700647
density functional	B3LYP	-20761		-20767		-20762	-20841			-703548
	PBEPBE									-703295
Moller Plesset perturbation	MP2	-20297		-20301		-20304	-20344			-701812

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.