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	14.116	13.992	14.003	13.896	14.038	14.026			13.898
ROHF	14.097	14.070	13.946	13.939	14.010	13.996
density functional	LSDA	15.377	15.332	15.290	15.260	15.491	15.467
BLYP	14.415	14.353	14.307	14.269	14.542	14.504
B1B95	14.794		14.682		14.658	14.631
B3LYP	14.640	14.575	14.524	14.481	14.728	14.696			14.652
B3LYPultrafine	14.641	14.576	14.524			14.696
B3PW91	14.852	14.787	14.726	14.679	14.859	14.829
mPW1PW91	14.851	14.781	14.722	14.671	14.827	14.797
M06-2X	15.073	15.053	14.983	14.974	14.639	14.613
PBEPBE	14.809	14.741	14.696	14.648	14.792	14.757			14.716
PBEPBEultrafine	14.809	14.741	14.696	14.648	14.792	14.757
PBE1PBE	14.845	14.773	14.719	14.666	14.790	14.760
HSEh1PBE	14.832	14.759	14.707	14.654	14.786	14.757
Moller Plesset perturbation	MP2	14.121	14.375	14.081	14.332	14.130	14.123			14.564
MP2=FULL	14.121	14.375	14.081	14.332	14.128	14.124
MP3	14.029	14.323	13.999	14.281	14.053	14.047
MP4	13.976	14.264	13.953	14.223	14.004	13.998
MP4=FULL	13.976	14.264	13.953	14.223	14.003	14.000
Configuration interaction	CID	13.910	14.202	13.887	14.157	13.937	13.931
CISD	13.918	14.195	13.897	14.152	13.944	13.938
Quadratic configuration interaction	QCISD	13.920	14.204	13.902	14.163	13.949	13.943
QCISD(T)	13.921	14.204	13.905	14.167	13.949	13.944
QCISD(TQ)	13.920	13.550	13.904	14.165	13.945	4.160
Coupled Cluster	CCD	13.912	14.211	13.891	14.168	13.941	13.936
CCSD	13.917	14.203	13.899	14.163	13.946	13.941
CCSD=FULL	13.917	14.203	13.899	14.163	13.946	13.943
CCSD(T)	13.920	14.204	13.903	14.167	13.948	13.943
CCSD(T)=FULL	13.920	14.204	13.903	14.167	13.948	13.945

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)

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 N (Nitrogen atom)