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	19.889		19.807		19.816	19.810			19.673
density functional	LSDA	22.531		22.526		22.581	22.571
BLYP	21.375		21.349		21.477	21.459
B1B95	21.658		21.602		21.469	21.456
B3LYP	21.548		21.509		21.609	21.594			21.682
B3LYPultrafine	21.548		21.508		21.609	21.594
B3PW91	21.507		21.468		21.550	21.536
mPW1PW91	21.430		21.386		21.452	21.438
M06-2X	21.910		21.882		21.518	21.509
PBEPBE	21.489		21.464		21.513	21.497			21.615
PBEPBEultrafine	21.489		21.464		21.513	21.497
PBE1PBE	21.418		21.375		21.406	21.393
HSEh1PBE	21.410		21.368		21.405	21.392
Moller Plesset perturbation	MP2	21.083		21.107		21.129	21.130			21.534
MP2=FULL	21.083		21.107		21.130	21.133
ROMP2	18.922		18.410		18.420	18.386
MP3	20.993		20.979		21.000	20.998
MP4	21.084		21.088		21.076	21.075
MP4=FULL	21.084		21.088		21.077	21.077
Configuration interaction	CID	20.964		20.948		20.969	20.967
CISD	20.984		20.970		20.979	20.977
Quadratic configuration interaction	QCISD	21.029		21.025		21.035	21.034
QCISD(T)	21.052		21.056		21.046	21.045
QCISD(TQ)	21.034		21.038		21.036	21.034
Coupled Cluster	CCD	21.003		20.996		21.022	21.020
CCSD	21.015		21.011		21.026	21.024
CCSD=FULL	21.015		21.011		21.026	21.026
CCSD(T)	21.047		21.051		21.043	21.042
CCSD(T)=FULL	21.047		21.051		21.044	21.044

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)

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 Ne (Neon atom)