National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

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XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CCl (carbon monochloride)

Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.

Electron Affinities in eV

Methods with predefined basis sets
semi-empirical	PM3
composite	G2	1.095
	G3	1.191
	G4	0.088
	CBS-Q	1.200

Electron Affinities in eV

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	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	-2.473	1.833	1.231	1.740	0.792	0.792	1.115	1.059	1.059	0.622		1.046	0.836	0.841	1.098	0.977	0.809	0.975
density functional	LSDA	-2.532	4.838	1.157	1.568	1.047	1.047	1.777	1.516	1.516	0.988			1.158	1.455	1.792
	BLYP		0.971	0.594	0.984	0.476	0.476	1.234	0.951	0.951	0.402			0.559	0.848
	B1B95	-2.623		0.850	1.255	0.649	0.631	1.210	0.999	0.999	0.542			0.720	0.917	1.227
	B3LYP	-2.565	1.398	0.954	1.371	0.774	0.774	1.406	1.193	1.193	0.683		1.270	0.856	1.076	1.402	1.337	1.049
	B3LYPultrafine					0.774											0.051
	B3PW91		1.535	1.077	1.463	0.863	0.863	1.408	1.224	1.224	0.773			0.959	1.126
	mPW1PW91	-3.145	1.591	1.091	1.485	0.892	0.892	1.431	1.238	1.212	0.772			0.987	1.139
	M06-2X			1.078		0.848						1.320
	PBEPBE		1.161	0.761	1.138	0.620	0.620	1.318	1.034	1.034	0.548			0.717	0.956
	PBE1PBE					0.817
	HSEh1PBE		1.505			0.813		1.372							1.073
	TPSSh					0.812		1.360			0.724				1.075
	wB97X-D			1.067		0.835		1.376		1.189			1.267	1.376	1.071		1.293
	B97D3		1.243			0.662		1.289		1.063		1.210	1.152		0.958		1.238		1.254
		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	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2		1.204	0.678	1.191	0.443	0.443	0.991	0.805	0.805	0.600		0.905	0.635	0.932	1.263	1.234
	MP2=FULL	-3.147	1.203			0.435	0.435	0.985	0.797	0.797				0.628				0.881
	MP3					0.454
	MP3=FULL					0.447		0.985
	MP4														0.861
	B2PLYP					0.582									0.934
	B2PLYP=FULLultrafine					0.580								0.697	0.926		1.201
Configuration interaction	CID					0.468			0.823
Configuration interaction	CISD					0.440
		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	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		1.046			0.360	0.360	0.916	0.736	0.736				0.569	0.882
Coupled Cluster	CCD					0.418			0.791					0.625
Coupled Cluster	CCSD(T)														0.861
		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	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ

Electron Affinities in eV

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	1.834	0.990	1.875	1.034	1.807	1.796			0.848
density functional	B3LYP	1.681	1.156	1.709	1.191	1.616	1.585			1.128
density functional	PBEPBE									1.022
Moller Plesset perturbation	MP2	1.379	0.835	1.456	0.902	1.308	1.309			0.994

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.