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
Tellurium Dioxide	TeO2	→	HO2+	Hydroperoxy cation

Bonding changes
Bond type O=Te lost 2 Bond type H-O gained 1 Bond type O-O gained 1

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	-17188454	-17283734	-17284124
density functional	BLYP	-17193958	-17290898	-17291231
	B1B95	-17196500	-17293216	-17293216
	B3LYP	-17194248	-17290880	-17291228
	B3LYPultrafine		-17290791
	B3PW91	-17194630	-17291130	-17291482
	mPW1PW91	-17195585	-17291965	-17292321
	M06-2X	-17194680	-17291676	-17292143
	PBEPBE	-17192667	-17289355	-17289695
	PBEPBEultrafine		-17289277
	PBE1PBE	-17193389	-17290042	-17290042
	HSEh1PBE	-17193164	-17289392	-17289746
	TPSSh	-17193661	-17289900	-17290250
	wB97X-D	-17194632	-17291086	-17291542
	B97D3	-17203977	-17300846	-17301074
		STO-3G	3-21G	3-21G*
Moller Plesset perturbation	MP2	-17188724	-17283998	-17284474
	MP2=FULL	-17188724	-17284019	-17284520
	B2PLYP	-17192944	-17288965	-17289338
	B2PLYP=FULL	-17192944	-17288973	-17289351
Configuration interaction	CID		-17283861	-17284349
	CISD		-17283863	-17284347
		STO-3G	3-21G	3-21G*
Quadratic configuration interaction	QCISD		-17283858	-17284358
Coupled Cluster	CCD		-17283897	-17284410
		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	-20182		-20184		-20203	-20238			-700672
density functional	B3LYP	-20865		-20866		-20872	-20932			-703708
	PBEPBE									-703484
	wB97X-D	-20722		-20726		-20738	-20796
Moller Plesset perturbation	MP2	-20508		-20524		-20530	-20569			-702029

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.