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
formate neutral radical	HCOO	→	H2COO+	dioxymethyl cation

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

composite	G2	311
	G3	313
	G3B3	304
	CBS-Q	310

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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		512	512		340	346	337	333	339	352		344	341	348	347	338	346	346	347
density functional	LSDA	651	310	310	276	284	287	265	251	256	291		256	279	266		262	262
	BLYP	697	401	401	358	352	356	329	330	335	363		327	350	339
	B1B95	687	386	386	349	336	336	323	315	320	344		321	331	329		319
	B3LYP	705	402	402	359	351	355	334	332	337	362		333	350	343	339	333	338	338
	B3LYPultrafine					351								350	343		333	338
	B3PW91	695	389	389	351	348	352	336	330	335	360		336	346	332
	mPW1PW91	692	390	390	353	346	350		323	329	354		331	341	339		330	335
	M06-2X	688	380	380	341	341	346	330	321	325	350		327	338	332		330	329
	PBEPBE	681	381	381	342	342	347	324	322	327	354		323	340	335		324	329
	PBEPBEultrafine					342								340	335		324	329
	PBE1PBE	693	387	387	348	341	341		319	324	350		326	336	334		325	330
	HSEh1PBE	693	386	386	349	341	345		319	324	350		326	337	334		325	329
	TPSSh					364		351			375				360
	wB97X-D			390		350		338		334			337	363	345			342
	B97D3		391			351		335		333		330	332		341			336
		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	750	383	383	329	318	336	317	307	321	326		323	330	322	314	310	314	311
	MP2=FULL	750	383	383	329	317	335	317	306	321	323		322	330	322	313	309	315	310
	MP3					337
	MP3=FULL					336		341
	MP4		408			342				347			349	355	346		335
	MP4=FULL		408			341				346				355	345		334
Configuration interaction	CID		402	402	350	338			329
	CISD		411	411	360	341			332
		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		435	435	378	347	363	344	335	350	353		352	358			338
	QCISD(T)												362	369	355		347	346
Coupled Cluster	CCD		405	405	351	341	359	343	332	348	349		352	355	347		337	340
	CCSD					352								367	354			347
	CCSD=FULL					350									353		345	347
	CCSD(T)														355	345	340	347
	CCSD(T)=FULL														354	339	340	343
		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		350		347					346
density functional	B3LYP	386	362	383	358	375	375			327
	PBEPBE									313
Moller Plesset perturbation	MP2	356	323	346	321	344	343			317

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.