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
Fluoromethylene	HCF	→	CH2F+	fluoromethyl cation

Bonding changes
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	G2	864
	G3	853
	G3B3	855
	G4	858
	CBS-Q	856

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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-pVDZ	daug-cc-pVTZ
hartree fock	HF	940	772	772	758	824	829	813	820	824	837	825	818	824	828	826	814	824	825	815	824
density functional	BLYP	1070	893	893	876	910	912	878	891	893	915	883	882	895	891		873	883		874	883
	B1B95	1046	872	872	859	901	901	880	890	892	908	887	884	893	892		877	886
	B3LYP	1053	878	878	862	903	906	877	888	890	909	884	881	892	890	887	873	883	884	874	883
	B3LYPultrafine		878			903	906	877	888		909	884	881	892	890		873	883		874	883
	B3PW91	1046	866	866	853	893	896	872	881	884	900	879	876	886	884		870	878		871	878
	mPW1PW91	1038	860	860	847	888	891	867	877	880	895	874	871	881	879		865	874		866	874
	M06-2X	1046	858	858	846	893	896	873	878	881	900	877	873	886	879		871	874		872	874
	PBEPBE	1067	880	880	865	898	901	870	882	885	903	875	874	887	882		866	874		867	874
	PBEPBEultrafine		880			898	901	870	882		903	875	874	887	882		866	874		867	874
	PBE1PBE	1042	860	860	845	887	887	866	876	879	894	872	870	880	877		864	872		864	872
	HSEh1PBE	1041	859	859	844	886	889	865	875	878	893	871	868	879	876		862	871		863	871
	TPSSh	1049	868	868	855	896	899	874	884	887	903	881	877	888	885	883	872	879	880	873	879
	wB97X-D	1052	875	875	863	907	909	886	896	899	914	895	891	901	901	899	886	896	897	887	896
	B97D3	1060	886	886	876	911	914	888	898	900	918	894	890	903	899	896	886	892	893	887	892
		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-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	1063	857	857	831	887	903	879	883	896	908	887	887	896	896	894	872	887	891	873	887
	MP2=FULL	1063	857	857	832	888	905	880	883	897	911	888	887	897	901	896	873	892	893	874	891
	MP3					884		879				886	886	895	894					873	886
	MP3=FULL		849	849	824	884	902	880	880	895	908	887	887	896	899		873	891		874	891
	MP4		872			900				909		896	900	909	906		882	896		883	896
	MP4=FULL		872			900				910		897		910	911		884	901		885	900
	B2PLYP	1060	874	874	854	900	907	880	889	895	911	887	885	895	894		875	886		876	887
	B2PLYP=FULL	1060	874	874	854	900	907	881	889	895	911	887	886	896	895		875	888		876	888
	B2PLYP=FULLultrafine	1060	874	874	854	900	907	881	889	895	911	887	886	896	895		875	888		876	888
Configuration interaction	CID		843	843	819	878			873			880		888	887					867
	CISD		849	849	825	880			875			880		889	888					868
		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-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		863	863	838	891	908	884	885	900	910	889	892	901	898		876	889		877	889
	QCISD(T)					894			889			892	896	905	901		878	891		879	891
	QCISD(T)=FULL					895		888				893		906	906	899	879	896	896	880	896
Coupled Cluster	CCD		851	851	826	886	903	880	881	896	908	888	888	897	896		873	888		874	888
	CCSD					888	905	882	883	898	908	888	890	899	897	893	874	888		875	888
	CCSD=FULL					889					911	889	890	900	902	895	875	893	892	876	892
	CCSD(T)					894	911	886	889	904	913	891	895	904	901	897	878	891	893	878	891
	CCSD(T)=FULL					894						892	896	905	906	899	879	896	895	880	895
		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-pVDZ	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	748	815	747	814	743	744			825
density functional	BLYP									886
	B1B95									888
	B3LYP	831	875	832	874	839	840			885
	B3LYPultrafine									885
	B3PW91									880
	mPW1PW91									876
	M06-2X									878
	PBEPBE									877
	PBEPBEultrafine									877
	PBE1PBE									874
	HSEh1PBE									872
	TPSSh									882
	wB97X-D	852	897	852	895	846	847			897
	B97D3									895
Moller Plesset perturbation	MP2	807	870	812	873	808	809			892
	MP2=FULL									893
	MP3									891
	MP3=FULL									892
	MP4=FULL									904
	B2PLYP									890
	B2PLYP=FULL									890
	B2PLYP=FULLultrafine									890
Configuration interaction	CID									884
	CISD									884
Quadratic configuration interaction	QCISD									894
	QCISD(T)									897
	QCISD(T)=FULL									898
Coupled Cluster	CCD									892
	CCSD									893
	CCSD=FULL									894
	CCSD(T)									897
	CCSD(T)=FULL									898

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.