CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G1	4.949
	G2MP2	4.949
	G2	4.949
	G3	5.114
	G3B3	5.116
	G3MP2	4.999
	G4	5.142

		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	-3.162	4.907	4.906	4.957	5.080	4.956	4.957	4.944	4.944	4.957	4.944	4.945	4.940	4.952	4.953	4.952	4.952	4.953	4.952	4.953	4.953
density functional	LSDA	-1.251	5.633	5.635	5.740	5.740	5.740	5.741	5.771	5.771	5.755	5.772	5.772	5.737	5.731	5.764	5.779	5.732	5.765	5.779	5.764
	BLYP	-1.699	5.291	5.290	5.327	5.327	5.327	5.328	5.351	5.351	5.344	5.352	5.352	5.322	5.318	5.352	5.366	5.320	5.353	5.366
	B1B95	-2.202		5.067	-6.535									5.137	5.159	5.159	5.166			5.167
	B3LYP	-1.735	5.359	5.359	5.406	5.406	5.406	5.406	5.420	5.420	5.418	5.420	5.422	5.398	5.398	5.422	5.432	5.399	5.423	5.432
	B3LYPultrafine	-1.735	5.359	5.359	5.406	5.406	5.406	5.406	5.420	5.420	5.418	5.422	5.422	5.398	5.398	5.422	5.432	5.399	5.423	5.432
	B3PW91	-1.961	5.199	5.201	5.266	5.267	5.267	5.267	5.273	5.273	5.269	5.273	5.273	5.258	5.260	5.278	5.284	5.261	5.279	5.284
	mPW1PW91	-2.039	5.205	5.227	5.263	5.246	5.246	5.247	5.248	5.265	5.264	5.266	5.266	5.252	5.256	5.273	5.278	5.257	5.273	5.278	5.273
	M06-2X	-2.259	4.933	4.930	5.168	5.171	5.171	5.171	5.148	5.148	5.177	5.151	5.151	5.121	5.138	5.138	5.164	5.140	5.140	5.165
	PBEPBE	-1.858	5.304	5.305	5.334	5.334	5.334	5.334	5.350	5.350	5.340	5.351	5.352	5.330	5.328	5.356	5.363	5.329	5.357	5.363	5.356
	PBEPBEultrafine	-1.858	5.304	5.305	5.334	5.334	5.334	32.861	5.350	5.350	5.340	5.351	5.352	5.330	5.328	5.356	5.363	5.329	5.357	5.363
	PBE1PBE	-2.069		5.243	5.279	5.279	5.279	5.279	5.284	5.284	5.281	5.284	5.284	5.272	5.274	5.292	5.296	5.274	5.293	5.296
	HSEh1PBE	-2.010	5.242	5.242	5.278	5.278	5.278	5.279	5.284	5.284	5.282	5.285	5.285	5.272	5.274	5.292	5.296	5.274	5.292	5.296
	TPSSh					5.149		5.149			5.149					5.167
	wB97X-D			4.824		4.966		4.966		4.953				4.936	4.966	4.953			4.953
	B97D3		4.860			4.859		4.861		4.832		4.834		4.841		4.850			4.850
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	HF MP2	-3.162	4.907	4.906	4.957	4.956	4.956	4.957	4.944	4.944	4.957	4.944	4.944	4.940	4.952	4.953	4.952	4.952	4.953	4.952	4.953
	MP2=FULL	-3.109	4.910	4.921	4.961	4.976	4.976	4.976	4.995	4.995	5.017	5.067	5.067	4.971	4.959	4.992	5.002	4.962	4.993	5.003
	HF MP3					4.956
	MP3=FULL					4.979		4.980
	HF MP4		4.907			4.956				4.944						4.953			4.953
	MP4=FULL	-3.097	4.911	4.925	4.962	4.981	4.981	4.982	5.003	5.003	5.031	5.086	5.086	4.968	4.961	5.000	5.013	4.964	5.002	5.015
Configuration interaction	HF CID		4.907	4.906	4.957	4.956			4.944
Configuration interaction	HF CISD		4.907	4.906	4.957	4.956			4.944
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	HF QCISD		4.907	4.906	4.957	4.956	4.956	4.957	4.944	4.944	4.957
Quadratic configuration interaction	HF QCISD(T)					4.962
Coupled Cluster	HF CCD		4.907	4.906	4.957	4.956	4.956	4.957	4.944	4.944	4.957						4.952			4.952
	HF CCSD					4.956
	CCSD=FULL	-3.102	4.911	4.925	4.962	4.981	4.981	4.982	5.000	5.000	5.031	5.081	5.081	4.967	4.961	4.999	5.013	4.964	5.001	5.014
	HF CCSD(T)					4.962							4.944
	CCSD(T)=FULL	-3.098	4.911	4.925	4.962	4.982	4.982	5.024	5.004	5.004	5.032	5.088	5.088	4.967	4.961	5.001	5.015	4.964	5.003	5.016
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF						4.694			4.942
density functional	LSDA						5.740
	BLYP						5.327
	B3LYP						5.406			5.408
	B3LYPultrafine						5.406
	B3PW91						5.266
	mPW1PW91						5.263
	M06-2X						5.168
	PBEPBE						5.334			5.342
	PBEPBEultrafine						5.334
	PBE1PBE						5.279
	HSEh1PBE						5.278
Moller Plesset perturbation	MP2						4.957			4.942
	MP2=FULL						4.961
	ROMP2	4.942		4.942		4.915	4.956
	MP4=FULL						4.962
Coupled Cluster	CCSD=FULL						4.962
Coupled Cluster	CCSD(T)=FULL						4.962

	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 Na (Sodium atom)