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.6.a. (XVII.D.)

Calculated Electron Affininty for H₂S (Hydrogen sulfide)

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

composite	G4	-1.162

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Electron Affinities in eV

Methods with standard basis sets

		6-31G*	6-31+G**	6-311+G(3df,2p)	TZVP	cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF				-3.496			-0.237
density functional	B3LYP	-1.484
	M06-2X			-2.245
	TPSSh		-1.322
	wB97X-D		-1.378			-1.884	-0.575
	B97D3		-1.343				-0.555	-0.087
		6-31G*	6-31+G**	6-311+G(3df,2p)	TZVP	cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2				-3.111
	MP3=FULL		-1.579
	B2PLYP=FULLultrafine						-0.495
		6-31G*	6-31+G**	6-311+G(3df,2p)	TZVP	cc-pVDZ	aug-cc-pVTZ	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									-3.822
Moller Plesset perturbation	MP2									-2.580

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.