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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XX	H-bond dimers
XXI	Oddities

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

Calculated Electron Affininty for BeCl (beryllium 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.

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Electron Affinities in eV

Methods with predefined basis sets

semi-empirical	PM3
composite	G2	1.357
	G3	1.350
	G4	1.314
	CBS-Q	1.305

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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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	-3.545	-0.068	-0.264	-0.230	-0.567	-0.567	0.137	-0.021	-0.022	-0.594		0.218	-0.160	0.005	0.041		0.134	0.124	-0.002	0.134
density functional	LSDA	-2.100	4.363	1.115	1.103	0.887	0.887	1.635	1.457	1.457	0.879			1.265	1.487		1.654
	BLYP	-2.595	0.654	0.527	0.526	0.304	0.304	1.089	0.853	0.853	0.309			0.658
	B1B95	-2.446		0.581	0.595	0.335	0.353	1.016	0.841	0.841	0.322			0.696			1.020
	B3LYP	-2.404	0.836	0.693	0.698	0.453	0.453	1.180	0.986	0.986	0.449		1.200	0.812	1.015	1.051		1.165	1.157	1.008
	B3LYPultrafine					0.453												1.165
	B3PW91	-2.426	0.839	0.696	0.690	0.444	0.444	1.065	0.930	0.930	0.423			0.788	0.943
	mPW1PW91	-2.467	0.835	0.662	0.654	0.431	0.431	1.062	0.917	0.891	0.380				0.907
	M06-2X			0.661		0.443						1.080
	PBEPBE	-2.544	0.760	0.633	0.618	0.399	0.399	1.110	0.913	0.913	0.382			0.747	0.934
	PBE1PBE					0.394
	HSEh1PBE		0.791			0.391		1.046							0.913
	TPSSh					0.477		1.091			0.455				0.967
	wB97X-D			0.752		0.500		1.154		1.002			1.203	1.154	1.017			1.136
	B97D3		1.062			0.657		1.397		1.214		1.373	1.398		1.237			1.389			1.395
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2	-3.386	0.273	0.117	0.156	-0.065	-0.065	0.732	0.583	0.583	0.164		0.717	0.432	0.770		0.925	0.968
	MP2=FULL	-3.383	0.277			-0.074	-0.074	0.728	0.584	0.584										0.745
	MP3					0.127
	MP3=FULL					0.117		0.880
	MP4					0.208
	B2PLYP					0.253									0.906
	B2PLYP=FULLultrafine					0.250								0.659	0.900			1.066
Configuration interaction	CID					0.039			0.632
	CISD					0.037
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		0.606			0.269	0.269	0.973	0.867	0.867				0.723	1.003
	QCISD(T)					0.281
Coupled Cluster	CCD					0.268			0.865					0.723
	CCSD					0.272
	CCSD(T)													0.741	1.042		1.218	1.224
	CCSD(T)=FULL					0.271
		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	cc-pV(T+d)Z	daug-cc-pVTZ

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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	0.255	-0.087	0.331	0.011	0.207	0.656			0.076
density functional	B3LYP	1.155	0.878	1.215	0.959	1.119	1.578			1.082
	PBEPBE									1.000
Moller Plesset perturbation	MP2	0.640	0.533	0.754	0.645	0.523	1.054			0.805

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.