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	12.001	12.015	11.877	11.937	11.915	11.905			12.017
ROHF	12.045	12.000	11.938	11.931	11.973	11.965
density functional	LSDA	14.210	14.193	14.147	14.166	14.454	14.439
BLYP	13.977	13.944	13.902	13.918	14.003	13.977
B1B95	13.730	13.707	13.629	13.666	13.636	13.618
B3LYP	14.017	13.988	13.929	13.947	14.034	14.012			14.111
B3LYPultrafine	14.017	13.988	13.929	13.947	14.034	14.012
B3PW91	13.894	13.878	13.803	13.828	13.867	13.846
mPW1PW91	13.827	13.812	13.731	13.758	13.791	13.770
M06-2X	13.469	13.454	13.396	13.415	13.629	13.614
PBEPBE	13.892	13.871	13.815	13.837	13.927	13.902			14.023
PBEPBEultrafine	13.893	13.871	13.815	13.837	13.927	13.902
PBE1PBE	13.755	13.739	13.661	13.688	13.750	13.730
HSEh1PBE	13.768	13.751	13.675	13.702	13.771	13.751
Moller Plesset perturbation	MP2	12.644	12.853	12.630	12.860	12.659	12.656			13.258
MP2=FULL	12.644	12.853	12.630	12.860	12.661	12.660
MP3	12.712	12.874	12.691	12.876	12.720	12.717
MP4	12.747	12.885	12.733	12.891	12.751	12.748
MP4=FULL	12.747	12.885	12.733	12.891	12.753	12.751
Configuration interaction	CID	12.717	12.820	12.691	12.817	12.717	12.713
CISD	12.732	12.834	12.706	12.830	12.727	12.723
Quadratic configuration interaction	QCISD	12.745	12.872	12.727	12.874	12.748	12.744
QCISD(T)	12.757	12.887	12.743	12.896	12.756	12.753
QCISD(TQ)	12.754	13.333	12.739	12.894	12.755
Coupled Cluster	CCD	12.729	12.855	12.709	12.858	12.735	12.732
CCSD	12.740	12.867	12.721	12.870	12.743	12.739
CCSD=FULL	12.740	12.867	12.721	12.870	12.744	12.742
CCSD(T)	12.754	12.886	12.740	12.895	12.754	12.751
CCSD(T)=FULL	12.754	12.886	12.740	12.895	12.756	12.754

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

ROHF

density functional

LSDA

BLYP

B1B95

B3LYP

B3LYPultrafine

B3PW91

mPW1PW91

M06-2X

PBEPBE

PBEPBEultrafine

PBE1PBE

HSEh1PBE

Moller Plesset perturbation

MP2

MP2=FULL

MP3

MP4

MP4=FULL

Configuration interaction

CID

CISD

Quadratic configuration interaction

QCISD

QCISD(T)

QCISD(TQ)

Coupled Cluster

CCD

CCSD

CCSD=FULL

CCSD(T)

CCSD(T)=FULL

	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 O (Oxygen atom)