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
Dioxymethyl radical	H2COO	→	CH3OO+	methylperoxy cation

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

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	572
	G3	576
	G3B3	584
	G4	589
	CBS-Q	574

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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			623				624				631
density functional	B3LYP			621				605		608
	M06-2X		598
	TPSSh			633
	wB97X-D		621	635	613	629		624	615	632	625
	B97D3	636		642	618	633	622	623		633	623
		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			645				653		641
		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									633
density functional	B3LYP									609
	PBEPBE									613
Moller Plesset perturbation	MP2									639

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.