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
Dioxirane	CH2O2	→	CH3OO+	methylperoxy cation

Bonding changes
Bond type C-O changed by -1 Bond type H-C changed by +1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G4	488

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Proton Affinities in kJ/mol

Methods with standard basis sets

		3-21G	3-21G*	6-31G*	6-31+G**	6-311G**	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF			507				518				520
density functional	B3LYP			523				518		517
	M06-2X		475
	TPSSh			525
	wB97X-D		516	520	510	521		518	510	522	518
	B97D3	560		561	547	559	547	551		556	548
		3-21G	3-21G*	6-31G*	6-31+G**	6-311G**	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2			506				523		504
		3-21G	3-21G*	6-31G*	6-31+G**	6-311G**	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	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									521
density functional	B3LYP									520
	PBEPBE									533
Moller Plesset perturbation	MP2									504

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.