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	7.781	7.756	7.658	7.634	8.032	7.645			7.639
ROHF	7.929	8.046	8.174	7.926	8.292	7.855
density functional	LSDA	8.669	8.667	8.539	8.537	8.916	8.649
BLYP	8.034	8.023	7.898	7.888	8.281	7.905
B1B95	8.081	8.074	7.942	7.935	8.341	8.024
B3LYP	8.212	8.201	8.074	8.064	8.466	8.092			8.114
B3LYPultrafine	8.212	8.201	8.074	8.064	8.466	8.092
B3PW91	8.338	8.330	8.186	8.179	8.609	8.244
mPW1PW91	8.336	8.327	8.186	8.178	8.600	8.233
M06-2X	7.829	7.801	7.626	7.554	8.042	7.956
PBEPBE	8.283	8.276	8.137	8.131	8.535	8.169			8.195
PBEPBEultrafine	8.283	8.276	8.137	8.131	8.535	8.169
PBE1PBE	8.314	8.305	8.167	8.159	8.575	8.209
HSEh1PBE	8.308	8.298	8.161	8.152	8.568	8.198
Moller Plesset perturbation	MP2	7.653	7.991	7.557	7.889	7.880	7.552			8.043
MP2=FULL	7.653	7.991	7.557	7.889	7.880	7.534
MP3	7.584	8.028	7.498	7.931	7.802	7.493
MP4	7.554	8.024	7.472	7.927	7.768	7.465
MP4=FULL	7.554	8.024	7.472	7.927	7.768	7.448
Configuration interaction	CID	7.539	7.995	7.454	7.891	7.752	7.447
CISD	7.541	7.994	7.456	7.890	7.753	7.447
Quadratic configuration interaction	QCISD	7.542	8.003	7.458	7.899	7.754	7.448
QCISD(T)	7.543	8.010	7.460	7.910	7.754	7.449
Coupled Cluster	CCD	7.540	8.003	7.455	7.900	7.753	7.448
CCSD	7.542	8.003	7.457	7.900	7.754	7.448
CCSD=FULL	7.542	8.003	7.457	7.900	7.754	7.435
CCSD(T)	7.543	8.011	7.460	7.910	7.754	7.449
CCSD(T)=FULL	7.543	8.011	7.460	7.910	7.754	7.434

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)

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 Si (Silicon atom)