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	12.989	13.047	12.901	12.997	12.926	12.920			12.998
density functional	B3LYP	14.244	14.137	14.155	14.108	14.181	14.156			14.164
PBEPBE									13.851
wB97X-D	14.313	14.211	14.226	14.174	14.144	14.122
Moller Plesset perturbation	MP2	14.214	14.163	14.155	14.115	14.122	14.121			14.217

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

Moller Plesset perturbation

MP2

	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 CO (Carbon monoxide)