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
Chloromethylene	HCCl	→	CH2Cl+	chloromethyl 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	890
	G3	880
	G3B3	882
	G4	884
	CBS-Q	881

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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	846	748	786	764	812	817	814	812	816	827		815	815	826	827	815	825	827	825
density functional	BLYP	999	893	914	904	922	925	911	909	912	925		912	910	915
	B1B95	966		894	884	909	909	903	902	905	914		904	901	909		899	907
	B3LYP	976	876	899	887	911	914	903	901	904	916		904	902	908	908	897	907	907
	B3LYPultrafine					911								902	908		897	907
	B3PW91	964	865	888	878	901	903	896	895	898	906		897	894	901
	mPW1PW91	956	858	881	871	895	898	890	889	892	900		891	888	896		886	894
	M06-2X	959	854	881	867	894	897	889	886	888	901		889	889	894		886	893
	PBEPBE	991	882	901	893	909	911	900	899	902	912		901	900	904		894	901
	PBEPBEultrafine					909								899	904		894	901
	PBE1PBE	959		880	869	893	893	888	887	890	898		889	886	893		884	892
	HSEh1PBE	958	857	880	869	892	895		886	889	898		889	886	892		883	891
	TPSSh					901		896			906				901
	wB97X-D			891		907		903		905			904	956	910			910
	B97D3		889			921		914		915		916	915		918			916
		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	964	847	874	859	902	919	913	898	913	911		912	904	912	912	895	909	911
	MP2=FULL	964	848	875	859	903	920	914	899	914	914		913	905	918	915	897	916	914
	MP3					898
	MP3=FULL					898		911
	MP4		864			915				927			927	918	922		907	918
	MP4=FULL		864			916				929				919	928		908	925
Configuration interaction	CID		832	860	844	886			883
	CISD		840	864	853	890			885
		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		860	880	872	906	924	917	902	917	912		917	909	911		898	907
	QCISD(T)					913							925	916	918		903	913
Coupled Cluster	CCD		840	871	852	898	915	910	894	910	908		909	902	908		893	905
	CCSD					903							913	906	909	907	895	905
	CCSD=FULL					904							914	907	915	909	897	912	893
	CCSD(T)					913							924	916	917	913	903	912	912
	CCSD(T)=FULL					913							924	917	923	916	904	919	891
		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	761	811	759	810	753	759			827
density functional	B3LYP	867	894	868	893	873	878			908
	PBEPBE									903
Moller Plesset perturbation	MP2	846	887	851	892	846	851			912

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.