CCCBDB Ionization Energy page 2

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Methods with predefined basis sets
semi-empirical	PM6
composite	G1	14.092
G2MP2	14.040
G2	14.080
G3	13.944
G3B3	13.957
G4	13.947
CBS-Q	14.220

Methods with predefined basis sets

semi-empirical

PM6

composite

G2MP2

G3B3

CBS-Q

Methods with standard basis sets
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
hartree fock	HF	10.985	12.884	12.906	13.271	13.181	13.181	13.247	13.160	13.160	13.070	13.087	13.158	13.195	13.082	13.068	13.218	13.075	13.066
density functional	LSDA	12.610		14.548	14.835	14.810	14.810	14.916	14.903	14.903	14.750	14.869	14.904	14.865	14.864		14.938	14.856
BLYP	11.655	13.477	13.577	13.887	13.865	13.865	14.008	13.989	13.989	13.801	13.960	13.993	13.920	13.947		14.029	13.948
B1B95	11.697		13.852	14.171	14.145	14.145	14.236	14.143	14.143	14.075	48.736	14.133	14.135	14.083		14.186	28.456
B3LYP	11.966	13.752	13.850	14.151	14.126	14.126	14.241	14.211	14.211	14.059	14.174	14.213	14.173	14.165	14.157	14.253	14.163	14.157
B3LYPultrafine		13.752			14.126	14.126	14.241	14.211		14.059	14.174	14.213	14.173	14.165		14.253	14.163
B3PW91	12.111	13.851	13.933	14.211	14.177	14.177	14.258	14.220	14.220	14.100	14.174	14.219	14.224	14.163		14.266	14.158
mPW1PW91	12.094	13.826	13.905	14.184	14.148	14.148	14.232	14.193	14.193	14.067	14.146	14.192	14.192	14.133		14.237	14.129
M06-2X	12.087	13.725	13.754	14.184	14.149	14.149	14.235	14.171	14.171	14.066	14.125	14.107	14.161	14.064		14.205	14.060
PBEPBE	11.905	13.667	13.751	14.047	14.018	14.018	14.133	14.106	14.106	13.944	14.070	14.105	14.068	14.052		14.145	14.053
PBEPBEultrafine		13.667			14.018	14.018	14.133	14.106		13.944	14.070	14.105	14.068	14.052		14.145	14.053
PBE1PBE	12.043		13.862	14.150	14.115	14.115	14.201	14.161	14.161	14.035	14.114	14.159	14.157	14.102		14.203	14.099
HSEh1PBE	12.041	13.783	13.859	14.139	14.105	14.105	14.192	14.157	14.157	14.026	14.109	14.157	14.149	14.099		14.196	14.095
TPSSh	12.010	13.815	13.883	14.144	14.109	14.109	14.193	14.170	14.170	14.027	14.124	14.165	14.154	14.111	14.099	14.196	14.109	14.100
wB97X-D	12.025	13.854	13.920	14.179	14.142	14.142	14.217	14.139	14.139	14.072	14.096	14.151	-58.658	14.088	14.084	14.224	14.085	14.085
B97D3	12.007	13.639	13.727	14.021	13.986	13.986	14.095	14.087	14.087	13.901	14.044	14.084	14.050	14.028	14.024	14.120	14.027	14.024
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
Moller Plesset perturbation	MP2	10.985	13.096	13.614	13.513	13.904	13.904	13.980	13.913	13.913	13.931	14.020	13.913	13.865	14.061	14.209	14.038	14.110	14.235
MP2=FULL	10.985	13.094	13.612	13.505	13.915	13.915	13.991	13.951	13.951	13.968	14.075	13.897	13.863	14.052	14.195	14.035	14.102	14.222
ROMP2			13.596	13.514	13.893	13.893	13.969	13.896	13.896	13.912		13.892	13.847	14.035		14.019
MP3					13.869		13.664				13.957	13.806	13.781	13.965
MP3=FULL		13.109	13.526	13.524	13.868	13.868	13.945	13.834	13.834	13.882	13.961	13.785	13.775	13.950		13.955	13.995
MP4		13.116			13.849				13.815		13.956	13.795	13.749	13.973		13.946	14.027
MP4=FULL		13.112			13.851				13.832		13.986		13.746	13.963		13.942	14.018
B2PLYP	11.610	13.493	13.720	13.898	14.006	14.006	14.105	14.054	14.054	13.963	14.061	14.053	14.016	14.067		14.126	14.082
B2PLYP=FULL	11.610	13.492	13.719	13.896	14.010	14.010	14.108	14.066	14.066	13.974	14.078	14.048	14.015	14.064		14.125	14.080
B2PLYP=FULLultrafine	11.610	13.492	13.719	13.896	14.010	14.010	14.108	14.066	14.066	13.974	14.078	14.048	14.015	14.064		14.125	14.080
Configuration interaction	CID		13.111	13.459	13.532	13.798			13.756			13.837		13.711	13.841
CISD		13.111	13.449	13.532	13.795			13.747			13.826		13.702	13.830
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
Quadratic configuration interaction	QCISD		13.117	13.486	13.540	13.833	13.833	13.910	13.792	13.792	13.814	13.896	13.769	13.738	13.914		13.915	13.953
QCISD(T)					13.836			13.803			13.936	13.781	13.738	13.951		13.933	14.003
QCISD(T)=FULL					13.838		13.916				13.959		13.734	13.940	14.110	13.928	13.992	14.136
QCISD(TQ)					13.836		13.914				13.934		13.738	13.948	14.121	13.933	13.999	14.145
QCISD(TQ)=FULL					13.837		13.915				13.955		13.734	13.936	14.104	13.928	13.987	14.129
Coupled Cluster	CCD		13.118	13.497	13.540	13.836	13.836	13.912	13.802	13.802	13.828	13.910	13.778	13.749	13.928		13.924	13.968
CCSD					13.832	13.832	13.909	13.793	13.793	13.815	13.897	13.770	13.739	13.915	14.074	13.915	13.955	14.096
CCSD=FULL					13.833					13.830	13.917	13.750	13.734	13.902	14.056	13.909	13.942	14.079
CCSD(T)					13.836	13.836	13.914	13.803	13.803	13.848	13.937	13.781	13.738	13.952	14.127	13.933	14.004	14.152
CCSD(T)=FULL					13.837						13.960	13.764	13.734	13.940	14.111	13.928	13.993	13.605
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ

Methods with standard basis sets

STO-3G

3-21G

3-21G*

6-31G

6-31G*

6-31G**

6-31+G**

6-311G*

6-311G**

6-31G(2df,p)

6-311+G(3df,2p)

TZVP

cc-pVDZ

cc-pVTZ

cc-pVQZ

aug-cc-pVDZ

aug-cc-pVTZ

aug-cc-pVQZ

hartree fock

density functional

LSDA

BLYP

B1B95

B3LYP

B3LYPultrafine

B3PW91

mPW1PW91

M06-2X

PBEPBE

PBEPBEultrafine

PBE1PBE

HSEh1PBE

TPSSh

wB97X-D

B97D3

STO-3G

3-21G

3-21G*

6-31G

6-31G*

6-31G**

6-31+G**

6-311G*

6-311G**

6-31G(2df,p)

6-311+G(3df,2p)

TZVP

cc-pVDZ

cc-pVTZ

cc-pVQZ

aug-cc-pVDZ

aug-cc-pVTZ

aug-cc-pVQZ

Moller Plesset perturbation

MP2

MP2=FULL

ROMP2

MP3

MP3=FULL

MP4

MP4=FULL

B2PLYP

B2PLYP=FULL

B2PLYP=FULLultrafine

Configuration interaction

CID

CISD

STO-3G

3-21G

3-21G*

6-31G

6-31G*

6-31G**

6-31+G**

6-311G*

6-311G**

6-31G(2df,p)

6-311+G(3df,2p)

TZVP

cc-pVDZ

cc-pVTZ

cc-pVQZ

aug-cc-pVDZ

aug-cc-pVTZ

aug-cc-pVQZ

Quadratic configuration interaction

QCISD

QCISD(T)

QCISD(T)=FULL

QCISD(TQ)

QCISD(TQ)=FULL

Coupled Cluster

CCD

CCSD

CCSD=FULL

CCSD(T)

CCSD(T)=FULL

STO-3G

3-21G

3-21G*

6-31G

6-31G*

6-31G**

6-31+G**

6-311G*

6-311G**

6-31G(2df,p)

6-311+G(3df,2p)

TZVP

cc-pVDZ

cc-pVTZ

cc-pVQZ

aug-cc-pVDZ

aug-cc-pVTZ

aug-cc-pVQZ

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

TPSSh

wB97X-D

B97D3

Moller Plesset perturbation

MP2

MP2=FULL

MP3

MP3=FULL

MP4

MP4=FULL

B2PLYP

B2PLYP=FULL

B2PLYP=FULLultrafine

Configuration interaction

CID

13.846

CISD

13.836

Quadratic configuration interaction

QCISD

QCISD(T)

QCISD(T)=FULL

QCISD(TQ)

QCISD(TQ)=FULL

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 Kr (Krypton atom)