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
Fluorine diatomic	F2	→	F2H+	Fluorine, protonated

Bonding changes
Bond type H-F gained 1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	329
	G3	328
	G3B3	332
	G4	337
	CBS-Q	322

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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
hartree fock	HF	570	352	352	314	344	365	350	322	349	372	358	351	349	362	364	348	361	363
density functional	LSDA	626	381	381	323	359	374	336	318	343	380	343	335	358	351		338	346
	BLYP	644	404	404	346	379	395	350	342	366	401	358	352	378	369		351	360
	B1B95	602	365	365	313	362	350	336	317	342	374	357	350	349	364		349	361
	B3LYP	618	384	384	331	366	382	346	332	356	389	354	347	365	363	361	347	357	359
	B3LYPultrafine		384			366	382	346	332		389	354	347	366	363		347	357
	B3PW91	608	379	379	330	366	382	353	333	358	389	361	354	365	367		353	364
	mPW1PW91	603	379	376	327	366	383	354	334	357	388	360	353	366	369		351	363
	M06-2X	594	361	361	318	355	372	345	321	345	379		344	355	352		345	350
	PBEPBE	636	397	397	342	377	393	353	341	366	399	361	355	376	371		354	364
	PBEPBEultrafine		397			377	393	353	341		399	361	355	376	371		354	364
	PBE1PBE	606	375	375	326	362	362	350	330	356	386	358	351	362	365		350	361
	HSEh1PBE	606	376	376	326	362	379	349	330	356	386	358	350	362	364		350	360
	TPSSh	620	386	386	336	372	389	358	339	365	396	366	359	372	372	372	359	368	369
	wB97X-D	601	374	374	328	363	380	352	332	357	388	361	356	363	369	370	353	367	369
	B97D3	622	395	395	347	382	398	363	348	373	405	372	365	380	380	379	364	374	376
		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
Moller Plesset perturbation	MP2	626	369	369	304	344	368	336	315	356	371	343	344	359	356	350	336	347	347
	MP2=FULL	626	369	369	304	344	368	336	315	356	371	343	344	360	357	351	336	349	348
	MP3					343		343				350	352	361	361
	MP3=FULL		361	361	300	343	369	343	319	359	372	350	352	361	363		342	357
	MP4		378			358				372		355	360	377	370		352	359
	MP4=FULL		378			358				372		356		377	372		352	362
	B2PLYP	616	379	379	324	359	378	344	327	357	383	351	347	364	361		344	354
	B2PLYP=FULL	616	379	379	324	359	378	344	328	358	383	351	347	365	362		345	355
	B2PLYP=FULLultrafine	616	379	379	324		378	344	328	358	383	351	347				345
Configuration interaction	CID		360	360	302	344			320			352		360	362
	CISD		367	367	312	350			324			355		365	364
		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
Quadratic configuration interaction	QCISD		375	375	320	357	382	353	330	370	383	357	360	374	370		352	362
	QCISD(T)					357			331			358	361	376	371		353	361
	QCISD(T)=FULL					357		353				358		376	373	365	353	364	362
Coupled Cluster	CCD		361	361	300	346	370	344	320	360	374	351	352	362	362		344	355
	CCSD					354					381	356	358	370	368	363	350	360	360
	CCSD=FULL					354					381	356	358	371	370	363	350	363	361
	CCSD(T)					357	383	353	331	372	384	358	361	376	371	365	353	362	361
	CCSD(T)=FULL					358						358	362	376	373	365	353	364	362
		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

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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	303	334	308	337	309	310			361
density functional	BLYP									362
	B1B95									361
	B3LYP	311	346	313	346	316	317			358
	B3LYPultrafine									358
	B3PW91									364
	mPW1PW91									364
	M06-2X									354
	PBEPBE									365
	PBEPBEultrafine									365
	PBE1PBE									362
	HSEh1PBE									361
	TPSSh									369
	wB97X-D	315	350	316	350	319	319			366
	B97D3									376
Moller Plesset perturbation	MP2	282	321	284	321	286	286			352
	MP2=FULL									352
	MP3									359
	MP3=FULL									359
	MP4									366
	MP4=FULL									366
	B2PLYP									357
	B2PLYP=FULL									357
	B2PLYP=FULLultrafine									357
Configuration interaction	CID									360
	CISD									362
Quadratic configuration interaction	QCISD									367
	QCISD(T)									367
	QCISD(T)=FULL									368
Coupled Cluster	CCD									360
	CCSD									365
	CCSD=FULL									365
	CCSD(T)									368
	CCSD(T)=FULL									368

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.