CCCBDB Ionization Energy page 2

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	9.490	9.191	9.437	9.169	9.593	9.520			9.180
density functional	B3LYP	10.470	10.301	10.417	10.276	10.522	10.494			10.386
PBEPBE									10.318
wB97X-D	10.470	10.303	10.415	10.280	10.584	10.582

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

density functional

B3LYP

PBEPBE

wB97X-D

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for H2S (Hydrogen sulfide)

Calculated Ionization Energy for H₂S (Hydrogen sulfide)