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	15.753	15.673	15.659	15.641	15.686	15.678			15.655
ROHF	15.793	15.729	15.712	15.702	15.734	15.727
density functional	LSDA	18.237	18.186	18.208	18.208	18.395	18.382
BLYP	17.432	17.364	17.388	17.383	17.550	17.528
B1B95	17.372	17.333	17.319	17.312	17.374	17.359
B3LYP	17.556	17.486	17.499	17.491	17.636	17.619			17.700
B3LYPultrafine	17.556	17.486	17.499	17.491	17.636	17.619
B3PW91	17.466	17.403	17.409	17.402	17.525	17.508
mPW1PW91	17.398	17.332	17.337	17.326	17.435	17.418
M06-2X	17.583	17.531	17.555	17.549	17.493	17.480
PBEPBE	17.458	17.393	17.414	17.407	17.533	17.513			17.616
PBEPBEultrafine	17.458	17.393	17.414	17.407	17.533	17.513
PBE1PBE	17.360	17.293	17.301	17.290	17.391	17.374
HSEh1PBE	17.357	17.289	17.298	17.287	17.401	17.385
wB97X-D	17.324	17.275	17.269	17.271	17.408	17.392
Moller Plesset perturbation	MP2	16.669	16.857	16.681	16.896	16.713	16.713			17.207
MP2=FULL	16.669	16.857	16.681	16.896	16.715	16.716
MP3	16.679	16.815	16.668	16.837	16.700	16.697
MP4	16.733	16.850	16.733	16.879	16.745	16.743
MP4=FULL	16.733	16.850	16.733	16.879	16.746	16.745
Configuration interaction	CID	16.662	16.746	16.646	16.765	16.676	16.673
CISD	16.680	16.764	16.666	16.782	16.686	16.683
Quadratic configuration interaction	QCISD	16.708	16.816	16.703	16.840	16.724	16.722
QCISD(T)	16.726	16.833	16.727	16.866	16.735	16.732
QCISD(TQ)	16.717	16.824	16.717	16.857	16.728	16.726
Coupled Cluster	CCD	16.686	16.794	16.679	16.818	16.710	16.708
CCSD	16.698	16.805	16.692	16.830	16.716	16.714
CCSD=FULL	16.698	16.805	16.692	16.830	16.717	16.716
CCSD(T)	16.722	16.829	16.723	16.862	16.732	16.730
CCSD(T)=FULL	16.722	16.829	16.723	16.862	16.733	16.732

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 F (Fluorine atom)