CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G2	8.846
	G3B3	8.972
	G4	8.942
	CBS-Q	9.072

		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	daug-cc-pVTZ
hartree fock	HF	7.224	9.394	8.805	9.609	8.918	8.918	8.978	8.960	8.960	8.826		8.931	8.965	8.910	8.904	8.993	8.917	8.907	8.917
density functional	LSDA	7.588	-4.206	9.331	9.804	9.440	9.440	9.508	9.516	9.516	9.358			9.493	9.480		9.530
	BLYP	6.834	8.804	8.572	9.046	8.704		8.805			8.622			8.750	8.774
	B1B95	7.368		8.869	9.448	8.972	8.972	9.030	9.013	9.013	8.885			9.022	8.970		9.041	8.971
	B3LYP	7.279	9.233	8.928	9.463	9.050	9.050	9.131	9.131	9.131	8.962		9.109	9.099	9.090	9.081	9.149	9.091	9.083
	B3LYPultrafine					9.051												9.090
	B3PW91	7.418	9.384	9.043	9.583	9.137	9.137	9.189	9.177	9.177	9.050			9.194	9.140
	mPW1PW91	7.454	9.422	9.061	9.619	9.154	9.154	9.210	9.194	9.194	9.068			9.210	9.160
	M06-2X			8.912		9.218						9.250
	PBEPBE	7.066	9.057	8.783	9.272	8.894	8.894	8.970	8.962	8.962	8.813			8.941	8.931
	PBE1PBE					9.127
	HSEh1PBE		9.352			9.102		9.160							9.111
	TPSSh					9.055		9.107			8.968				9.071
	wB97X-D			9.022		9.119		9.175		9.127			9.110	127.516	9.078			9.075
	B97D3		9.096			8.918		8.994		8.999		8.981	8.991		8.979			8.981
		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	daug-cc-pVTZ
Moller Plesset perturbation	MP2		8.005	8.416	8.324	8.556	8.556	8.624	8.610	8.610	8.648		8.583	8.552			8.696
	MP2=FULL		8.000	8.410	8.304	8.557	8.557	8.624	8.639	8.639	8.649			8.546
	MP3=FULL					8.708		8.774
	MP4		8.326			8.539				8.591					8.786
	B2PLYP					8.817									8.906
Configuration interaction	CID		8.632	8.623	8.889	8.746			8.808
Configuration interaction	CISD		8.622	8.612	8.881	8.737			8.798
		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	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		8.443	8.513	8.722	8.656	8.656	8.725	8.722	8.722	8.785			8.656	8.920
Quadratic configuration interaction	QCISD(T)					8.564								8.555	8.837		8.734
Coupled Cluster	CCD		8.468	8.535	8.743	8.674	8.674	8.741	8.741	8.741	8.795			8.679	8.937		8.824
	CCSD					8.664
	CCSD(T)													8.560	8.841		8.737
		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	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	9.589		9.589		9.713	9.580			8.895
density functional	B3LYP	9.533		9.533		9.640	9.533			9.075
density functional	PBEPBE									8.918
Moller Plesset perturbation	MP2	8.229		8.229		8.302	8.270			8.756

	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 Se2 (Selenium diatomic)

Calculated Ionization Energy for Se₂ (Selenium diatomic)