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
Chlorine monofluoride	ClF	→	ClFH+	Chlorine fluoride, F-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	449
	G3	447
	G3B3	449
	G4	450
	CBS-Q	443

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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	617	516	492	497	477	498	484	472	497	497	481	489	494	487	486	483	485	485	486
density functional	BLYP	663	515	504	480	488	504	470	465	488	503	470	475	496	482		469	473
	B1B95	635	790	481	464	472	467	460	449	473	485		471	477	475		466	470
	B3LYP	642	506	493	475	479	496	468	460	484	496	468	473	489	478	475	468	472	473
	B3LYPultrafine		506			479	496	468	461		496	468	473	489	478		468	472
	B3PW91	632	500	487	471	475	492	468	458	482	492	469	472	484	477		468	473
	mPW1PW91	628	502	485	469	475	493	469	459	481	490	467	471	485	478		466	471
	M06-2X	622	495	483	467	469	486	464	451	475	487		467	480	470		466	466
	PBEPBE	652	504	493	470	478	494	464	457	481	493	464	469	486	475		463	468
	PBEPBEultrafine		504			478	494	464	457		494	464	469	486	475		463	468
	PBE1PBE	629	482	482	466	469	469	463	453	478	487	464	468	479	472		463	468
	HSEh1PBE	629	497	483	467	470	488	464	454	478	488	464	468	480	473		464	468
	TPSSh	638	502	490	471	477	493	469	458	482	494	469	473	486	477	476	469	473	473
	wB97X-D	632	501	487	475	476	494	471	460	484	494	472	476	525	479	478	470	476	477
	B97D3	646	516	504	486	492	509	481	473	497	508	481	486	500	491	488	480	485	485
		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	661	510	487	474	470	496	471	458	499	484	462	480	495	477	467	463	465	463
	MP2=FULL	662	510	487	474	470	496	471	459	500	483	463	481	496	478	468	463	468	464
	MP3					474		517				473	490	501	485
	MP3=FULL		506	489	474	474	502	480	466	507	490	474	491	502	487		473	479
	MP4		511			481				511		472	492	509	487		474	474
	MP4=FULL		511			481				512		472		509	489		474	477
	B2PLYP	646	507	491	474	475	495	469	460	489	491	466	475	491	477		466	469
	B2PLYP=FULL	646	507	491	474	475	495	469	460	489	491	466	475	491	478		466	470
	B2PLYP=FULLultrafine	646	507	491	474		495	469	460	489	491	466	475				466
Configuration interaction	CID		508	492	478	478			469			477		503	488
	CISD		510	495	479	479			470			477		505	488
		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		511	500	479	485	512	488	474	515	500	480	497	512	493		481	483
	QCISD(T)					482			472			477	496	511	491		478	479
	QCISD(T)=FULL					482		486				477		511	493	481	478	482	477
	QCISD(TQ)					481		485				477		509	491		477	479
	QCISD(TQ)=FULL					481						477
Coupled Cluster	CCD		507	495	476	481	508	486	472	512	498	479	495	508	491		479	482
	CCSD					483	510	487	473	513	499	479	496	510	492	483	480	482	479
	CCSD=FULL					483					498	480	497	510	494	483	480	485	480
	CCSD(T)					482	510	486	472	513	498	477	496	511	491	480	478	479	476
	CCSD(T)=FULL					482						477	496	511	493	481	478	482
		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					484	502			484
density functional	BLYP									476
	B1B95									471
	B3LYP					462	471			473
	B3LYPultrafine									473
	B3PW91									473
	mPW1PW91									471
	M06-2X									468
	PBEPBE									470
	PBEPBEultrafine									470
	PBE1PBE									468
	HSEh1PBE									468
	TPSSh									473
	wB97X-D	467	463	471	468	465	470			476
	B97D3									486
Moller Plesset perturbation	MP2	459	445			460	469			471
	MP2=FULL									472
	MP3									481
	MP3=FULL									482
	MP4=FULL									482
	B2PLYP									472
	B2PLYP=FULL									472
	B2PLYP=FULLultrafine									472
Configuration interaction	CID									484
	CISD									484
Quadratic configuration interaction	QCISD									488
	QCISD(T)									486
	QCISD(T)=FULL									486
	QCISD(TQ)									486
Coupled Cluster	CCD									486
	CCSD									487
	CCSD=FULL									488
	CCSD(T)									486
	CCSD(T)=FULL									486

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.