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	8.211	8.206	8.065	8.060	8.065	8.034			8.042
density functional	LSDA	9.464	9.466	9.335	9.337	9.480	9.442
BLYP	8.968	8.962	8.837	8.830	9.020	8.967
B1B95	8.942	8.937	8.806	8.801	8.901	8.859
B3LYP	9.133	9.128	8.997	8.991	9.150	9.100			9.108
B3LYPultrafine	9.133	9.128	8.997	8.991	9.150	9.100
B3PW91	9.139	9.140	8.997	8.998	9.024	8.976
mPW1PW91	9.068	9.069	8.926	8.927	9.002	8.955
M06-2X	9.167	9.186	9.084	9.101	9.080	9.043
PBEPBE	8.998	8.998	8.862	8.861	9.029	8.980			8.995
PBEPBEultrafine	8.998	8.998	8.862	8.861	9.029	8.980
PBE1PBE	9.019	9.020	8.879	8.879	8.999	8.953
HSEh1PBE	9.012	9.011	8.871	8.870	8.995	8.949
Moller Plesset perturbation	MP2	8.833	8.931	8.718	8.815	8.676	6.519			8.751
MP2=FULL	8.833	8.931	8.718	8.815	8.680	8.653
ROMP2	8.211		8.065		8.065	8.036
MP3	9.163	9.220	9.048	9.102	8.990	8.967
MP4	9.332	9.354	9.213	9.233	9.149	9.126
MP4=FULL	9.332	9.354	9.213	9.233	9.149	9.123
Configuration interaction	CID	9.443	9.456	9.317	9.330	9.257	9.233
CISD	9.454	9.467	9.334	9.348	9.269	9.244
Quadratic configuration interaction	QCISD	9.454	9.467	9.334	9.348	9.269	9.244
QCISD(T)	9.454	9.467	9.334	9.348	9.269	9.244
Coupled Cluster	CCD	9.443	9.456	9.317	9.330	9.257	9.233
CCSD	9.454	9.467	9.334	9.348	9.269	9.244
CCSD=FULL	9.454	9.467	9.334	9.348	9.267	9.237
CCSD(T)	9.454	9.467	9.334	9.348	9.269	9.244
CCSD(T)=FULL	9.454	9.467	9.334	9.348	9.267	9.240

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

Moller Plesset perturbation

MP2

MP2=FULL

ROMP2

MP3

MP4

MP4=FULL

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 Be (Beryllium atom)