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
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XVII	Ion data
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 HCS (Thioformyl radical)

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	1.039
	G3	0.972
	G3B3	0.934
	G4	0.944
	CBS-Q	0.925

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	daug-cc-pVTZ
hartree fock	HF	-5.868	-0.402	-0.745	-0.342	-0.486	-0.492	-0.052	-0.185	-0.197	-0.524		-0.199	-0.474	-0.309	0.017	-0.081	-0.082
density functional	LSDA	-4.290	0.790	0.462	0.885	0.733	0.736	1.366	1.131	1.126	0.773			0.781	1.101	1.450
	BLYP	-4.702	0.197	-0.137	0.297	0.104	0.104	0.799	0.528	0.520	0.125				0.446
	B1B95	-4.510		-0.037	0.390	0.195	0.193	0.736	0.533	0.525				0.237	0.471
	B3LYP	-4.459	0.429	0.073	0.521	0.318	0.317	0.925	0.698	0.689	0.327		0.735	0.339	0.620	0.987
	B3LYPultrafine					0.318											0.922
	B3PW91	-4.423	0.498	0.140	0.549	0.350	0.349	0.859	0.672	0.664	0.353			0.389	0.610
	mPW1PW91	-4.447	0.476	0.112	0.525	0.322	0.320	0.829	0.639	0.630	0.320			0.361	0.571
	M06-2X			0.138								0.910
	PBEPBE	-4.639	0.341	0.004	0.406	0.220	0.220	0.834	0.592	0.585	0.238			0.254	0.524
	PBE1PBE					0.291
	TPSSh					0.290		0.798			0.284				0.539
	wB97X-D			0.151		0.386		0.908		0.698			0.750	0.908	0.645		0.902
	B97D3		0.377			0.228		0.834		0.593		0.810	0.644		0.531		0.841	0.865
		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	daug-cc-pVTZ
Moller Plesset perturbation	MP2	-5.148	0.132	-0.269	0.305	0.047	0.074	0.682	0.403	0.441	0.408		0.565	0.260		1.063	1.120
	MP2=FULL	-5.152	0.134	-0.271	0.306	0.033	0.060	0.669	0.397	0.435	0.369			0.252	0.698
	MP3					6.564
	MP3=FULL					0.065		0.656
	MP4		0.228			0.101
	B2PLYP														0.489
	B2PLYP=FULLultrafine					0.059								0.143	0.479		0.809
Configuration interaction	CID		0.060	-0.357	0.216	-0.012			0.318
Configuration interaction	CISD		-0.103	-0.451	0.035	-0.090			0.250
		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	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		-0.254	-0.546	-0.110	-0.151	-0.120	0.457	0.219	0.259	0.220			0.051	0.520
Quadratic configuration interaction	QCISD(T)					-0.180								0.029	0.525
Coupled Cluster	CCD		0.116	-0.282	0.290	0.092	0.119	0.674	0.440	0.477	0.446			0.291	0.742
	CCSD(T)													0.058	0.552
	CCSD(T)=FULL					-0.163
		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	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	-0.059	-0.191	-0.007	-0.153	-0.259	-0.317			-0.271
density functional	B3LYP	0.871	0.670	0.941	0.725	0.614	0.541			0.672
density functional	PBEPBE									0.579
Moller Plesset perturbation	MP2	0.673	0.527	0.799	0.576	0.406	0.377			0.791

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.