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	5.637	5.718	5.493	5.574	5.674	5.438			5.596
density functional	LSDA	6.487	6.503	6.327	6.344	6.539	6.390
BLYP	5.997	6.026	5.827	5.856	6.054	5.771
B1B95	5.998	6.021	5.816	5.847	6.053	5.793
B3LYP	6.141	6.171	5.970	6.000	6.196	5.929			6.014
B3LYPultrafine	6.141	6.171	5.970	6.000	6.196	5.929
B3PW91	6.223	6.258	6.036	6.074	6.287	6.038
mPW1PW91	6.210	6.249	6.029	6.070	6.269	6.022
M06-2X	5.660	5.623	5.375	5.388	5.731	5.704
PBEPBE	6.171	6.207	5.995	6.033	6.231	5.974			6.065
PBEPBEultrafine	6.171	6.207	5.995	6.033	6.231	5.974
PBE1PBE	6.180	6.219	6.003	6.044	6.238	5.995
HSEh1PBE	6.176	6.215	5.999	6.040	6.233	5.987
wB97X-D	6.105	6.126	5.922	5.946	6.171	5.904
Moller Plesset perturbation	MP2	5.489	5.842	5.361	5.709	5.517	5.319			5.813
MP2=FULL	5.489	5.842	5.361	5.709	5.517	5.308
MP3	5.415	5.900	5.294	5.771	5.441	5.258
MP4	5.387	5.928	5.267	5.800	5.413	5.234
MP4=FULL	5.387	5.928	5.267	5.800	5.413	5.226
B2PLYP	5.849	5.994	5.695	5.838	5.892	5.649
Configuration interaction	CID	5.384	5.911	5.260	5.776	5.410	5.226
CISD	5.385	5.925	5.261	5.791	5.411	5.224
Quadratic configuration interaction	QCISD	5.385	5.926	5.262	5.791	5.411	5.224
QCISD(T)	5.386	5.942	5.265	5.809	5.412	5.228
Coupled Cluster	CCD	5.384	5.911	5.260	5.776	5.410	5.226
CCSD	5.385	5.924	5.262	5.789	5.411	5.224
CCSD=FULL	5.385	5.924	5.262	5.789	5.411	5.223
CCSD(T)	5.386	5.941	5.265	5.808	5.412	5.228
CCSD(T)=FULL	5.386	5.941	5.265	5.808	5.412	5.221

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

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

B2PLYP

Configuration interaction

CID

CISD

Quadratic configuration interaction

QCISD

QCISD(T)

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 Al (Aluminum atom)