National Institute of Standards and Technology

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

I	Introduction
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III	Calculated data
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XVI	Bibliographic data
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XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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

Calculated Electron Affininty for SiS (silicon monosulfide)

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	0.441
	G3	0.526
	G3B3	0.526
	G4	0.518
	CBS-Q	0.476

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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	daug-cc-pVTZ
hartree fock	HF	-6.342	0.422	-0.120	0.540	0.031	0.031	0.255	0.157	0.157	-0.041		0.047	-0.146	0.011	0.121	0.261	0.223	0.206	0.224
density functional	LSDA	-5.728	6.023	0.619	1.043	0.762	0.762	1.075	0.963	0.963	0.719			0.607	0.817		1.088
	BLYP	-6.336	0.267	-0.046	0.388	0.119	0.119	0.497	0.350	0.350	0.082			-0.049	0.174
	B1B95	-6.005		0.103	0.586	0.232	0.232	0.497	0.383	0.383	0.172			0.082	0.229		0.503	0.470
	B3LYP	-6.007	0.560	0.197	0.674	0.350	0.350	0.667	0.546	0.546	0.299		0.434	0.185	0.379	0.508	0.673	0.644	0.631
	B3LYPultrafine					0.350												0.644
	B3PW91	-5.885	0.719	0.352	0.790	0.465	0.465	0.705	0.609	0.609	0.408			0.323	0.477
	mPW1PW91	-5.871	0.735	0.355	0.805	0.468	0.468	0.707	0.607	0.607	0.408			0.325	0.473
	M06-2X			0.112		0.273						0.484
	PBEPBE	-6.153	0.523	0.206	0.612	0.343	0.343	0.648	0.524	0.524	0.299			0.192	0.374
	PBE1PBE					0.449
	HSEh1PBE		0.692			0.438		0.690							0.446
	TPSSh					0.442		0.673			0.389				0.451
	wB97X-D			0.288		0.416		0.663		0.551			0.461	-0.355	0.412			0.619
	B97D3		0.479			0.268		0.563		0.452		0.518	0.357		0.312			0.559		0.646
		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	-7.539	-0.211	-0.434	-0.057	-0.255	-0.256	0.057	-0.085	-0.085	0.016		-0.127	-0.280	0.095	0.287	0.346	0.410	0.424
	MP2=FULL	-7.562	-0.214	-0.446	-0.060	-0.267	-0.267	0.046	-0.092	-0.092	-0.009			-0.287	0.076	0.264			0.399
	MP3					-0.189
	MP3=FULL					-0.198		0.103
	MP4					-0.311									0.137
	B2PLYP					0.075									0.218
	B2PLYP=FULLultrafine					0.071								-0.042	0.212			0.492
Configuration interaction	CID		0.043	-0.323	0.197	-0.151			0.004
	CISD		0.019	-0.331	0.171	-0.161			-0.005
		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		-0.062	-0.380	0.088	-0.203	-0.203	0.103	-0.037	-0.037	0.125			-0.206	0.211
	QCISD(T)					-0.256								-0.259	0.186		0.399	0.500
Coupled Cluster	CCD		-0.015	-0.363	0.146	-0.182	-0.182	0.117	-0.018	-0.018	0.111			-0.203	0.195		0.405	0.479
	CCSD					-0.186
	CCSD(T)													-0.253	0.189		0.403	0.502
	CCSD(T)=FULL					-0.257
		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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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	0.632	0.083	0.655	0.115	0.468	0.320			0.014
density functional	B3LYP	0.817	0.462	0.815	0.471	0.646	0.479			0.390
	PBEPBE									0.384
Moller Plesset perturbation	MP2	0.022	-0.084	0.084	-0.038	-0.220	-0.337			0.115

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.