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	11.881	11.861	11.786	11.771	12.059	11.806			11.773
ROHF	11.889	11.882	11.795	11.794	12.067	11.816
density functional	LSDA	13.611	13.604	13.517	13.516	13.730	13.690
BLYP	12.879	12.866	12.777	12.773	12.958	12.820
B1B95	12.895	12.881	12.798	12.792	13.038	12.909
B3LYP	13.072	13.060	12.969	12.964	13.182	13.022			13.059
B3LYPultrafine	13.072	13.060	12.969	12.964	13.182	13.022
B3PW91	13.060	13.048	12.955	12.949	13.217	13.040
mPW1PW91	13.024	13.012	12.918	12.911	13.176	12.990
M06-2X	12.922	12.909	12.840	12.833	12.992	12.979
PBEPBE	12.980	12.968	12.877	12.872	13.083	12.919			12.961
PBEPBEultrafine	12.980	12.968	12.877	12.872	13.083	12.919
PBE1PBE	12.997	12.985	12.893	12.886	13.136	12.946
HSEh1PBE	12.995	12.982	12.891	12.884	13.135	12.945
wB97X-D	13.036	13.027	12.942	12.938	13.244	13.088
Moller Plesset perturbation	MP2	12.128	12.419	12.099	12.374	12.281	12.117			12.716
MP2=FULL	12.128	12.419	12.099	12.374	12.281	12.107
MP3	12.162	12.383	12.139	12.345	12.307	12.141
MP4	12.173	12.360	12.155	12.325	12.311	12.149
MP4=FULL	12.173	12.360	12.155	12.325	12.311	12.136
Configuration interaction	CID	12.165	12.318	12.141	12.274	12.308	12.139
CISD	12.168	12.312	12.146	12.269	12.308	12.140
Quadratic configuration interaction	QCISD	12.173	12.348	12.156	12.312	12.311	12.149
QCISD(T)	12.176	12.354	12.160	12.321	12.311	12.152
QCISD(TQ)	12.175	12.355	12.159	12.321	12.311	12.152
Coupled Cluster	CCD	12.169	12.353	12.150	12.317	12.311	12.148
CCSD	12.172	12.348	12.154	12.312	12.311	12.149
CCSD=FULL	12.172	12.348	12.154	12.312	12.311	12.135
CCSD(T)	12.175	12.354	12.159	12.321	12.311	12.151
CCSD(T)=FULL	12.175	12.354	12.159	12.321	12.311	12.138

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

wB97X-D

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 Cl (Chlorine atom)