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	12.012	11.143	11.959	11.110	12.340	12.098			10.839
density functional	B3LYP	12.008	11.497	11.932	11.444	12.200	12.009			11.350
PBEPBE									11.112
Moller Plesset perturbation	MP2	11.405	11.283	11.390	11.268	11.541	11.334			11.366

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

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 Cl2 (Chlorine diatomic)

Calculated Ionization Energy for Cl₂ (Chlorine diatomic)