CCCBDB Ionization Energy page 2

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composite	G2	4.822
	G3	4.960
	G3B3	4.969
	G3MP2	4.836
	G4	4.880
	CBS-Q	4.864

		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	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	-4.411	3.955	3.929	3.988	3.964	3.964	3.966	3.981	3.981	3.960		4.008	3.950	3.958	3.958	3.954	3.959	3.958	3.958	3.958
density functional	LSDA	-1.216	5.411	5.901	5.610	5.602	5.602	5.603	5.607	5.607	5.616		5.605	5.582	5.583	5.596	5.588	5.584	5.598	5.583
	BLYP	-1.840	5.099	5.378	5.093	5.083	5.083	5.084	5.086	5.086	5.086		5.091	5.070	5.068		5.076	5.071
	B1B95	-2.438		4.891	4.839	4.827	4.827						4.833	4.809	4.778			4.802		4.778
	B3LYP	-2.000	5.141	5.376	5.150	5.138	5.138	5.138	5.135	5.135	5.134		5.150	5.123	5.116	5.123	5.127	5.117	5.126	5.116
	B3LYPultrafine		5.141			5.138	5.138	5.138	5.135				5.150	5.123	5.116		5.127	5.117
	B3PW91	-2.301	4.859	4.849	4.901	4.885	4.885	4.885	4.884	4.884	4.875		4.902	4.865	4.859		4.867	4.860
	mPW1PW91	-2.413	4.908	4.897	4.904	4.886	4.886	4.887	4.885	4.885	4.874		4.906	4.865	4.859		4.867	4.860		4.859
	M06-2X	-2.414	5.116	5.262	5.262	5.257	5.257	5.257	5.256	5.256	5.262	5.257	5.261	5.237	5.234		5.242	5.236
	PBEPBE	-1.975	5.063	5.278	5.076	5.062	5.062	5.062	5.063	5.063	5.051		5.073	5.043	5.040	5.045	5.048	5.040	5.047	5.040
	PBEPBEultrafine		5.063			5.062	5.062	5.062	5.063				5.073	5.043	5.040		5.048	5.040
	PBE1PBE	-2.385		5.079	4.956	4.939	4.939	4.939	4.938	4.938	4.927		4.958	4.920	4.915		4.922	4.915
	HSEh1PBE	-2.343	4.946	5.094	4.965	4.948	4.948	4.948	4.946	4.946	4.936		4.966	4.930	4.924		4.932	4.924
	TPSSh	-2.395	4.971	4.959	4.924	4.906	4.906	4.906	4.904	4.904	4.891		4.929	4.883	4.878	4.877	4.885	4.878	4.878
	wB97X-D	-2.400	4.660	4.630	4.765	4.736	4.736	4.735	4.756	4.756	4.736		4.742	4.710	4.715	4.730	4.711	4.715	4.733
	B97D3	-1.830	5.121	5.122	5.148	5.124	5.124	5.124	5.157	5.157	5.112	5.138	5.113	5.106	5.121		5.105	5.116	5.125		5.117
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2		4.338	4.405	4.382	4.442	4.423	4.424	4.435	4.435	4.470		4.462	4.420	4.489	4.494	4.481	4.482		4.489
	MP2=FULL	-3.672	4.346	4.401	4.391	4.458	4.458	4.460	4.505	4.505	4.609		4.406	4.435	4.569	4.714	4.452	4.585
	MP3					4.559		4.561					4.511	4.564	4.596
	MP3=FULL					4.595		4.597
	MP4		4.544			4.616				4.627			4.572	4.623	4.651		4.627	4.651
	MP4=FULL		4.551			4.653				4.700				4.637	4.749		4.650	4.761
	B2PLYP					4.909		4.882					4.930		4.981		4.906
	B2PLYP=FULL	-2.634	4.869	5.063	4.879	4.895	4.895	4.895	4.907	4.907	4.939		4.882	4.875	4.914		4.882	4.920
	B2PLYP=FULLultrafine	-2.634	4.869	5.063	4.879		4.894	4.895	4.907	4.907	4.939		4.882				4.882
Configuration interaction	CID		4.581	4.614	4.619	4.655			4.668
Configuration interaction	CISD		4.589	4.618	4.627	4.660			4.672
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		4.589	4.618	4.627	4.660	4.660	4.661	4.672	4.672	4.697		4.618	4.668	4.698		4.673	4.698		4.698
	QCISD(T)					4.660			4.672				4.618	4.668	4.698		4.673	4.698
	QCISD(T)=FULL					4.694		4.697						4.681	4.792	4.921	4.694	4.805	6.561
Coupled Cluster	CCD		4.581	4.614	4.619	4.655	4.655	4.657	4.668	4.668	4.692		4.609	4.664	4.694		4.669	4.694
	CCSD					4.660					4.697		4.618	4.668	4.698	4.700	4.673	4.698	4.700
	CCSD=FULL					4.688					4.813		4.635	4.678	4.778	4.901	4.690	4.789
	CCSD(T)					4.660	4.660	4.661	4.672	4.672	4.697		4.618	4.668	4.698	4.700	4.673	4.698	4.700	4.698
	CCSD(T)=FULL					110.688							4.649	4.681	4.792	4.920	4.694	4.804	6.557
		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	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	3.821	3.833	4.011	3.984	3.853	3.988			3.957
density functional	B3LYP	4.671	4.663	4.802	4.779	4.686	5.150			5.128
	PBEPBE									5.051
	wB97X-D	4.569	4.574	4.743	4.718	4.598	4.765
Moller Plesset perturbation	MP2	4.200	4.289	4.385	4.425	4.244	4.382			4.429

	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 Na2 (Sodium diatomic)

Calculated Ionization Energy for Na₂ (Sodium diatomic)