CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G2	7.633
	G3	7.617
	G3MP2	7.587
	G4	7.657
	CBS-Q	7.583

		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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVTZ
hartree fock	HF	6.498	6.534	6.534	6.552	6.571	6.576	6.578	6.645	6.637	6.594		6.618	6.594	6.626	6.633	6.596	6.628	6.633	6.626	6.602	6.630	6.627
density functional	LSDA	8.158	8.176	8.176	8.209	8.211	8.215	8.219	8.287	8.281	8.239		8.276	8.217	8.274		8.253	8.282		8.274
	BLYP	7.673	7.737	7.737	7.748	7.753	7.758	7.762	7.813	7.808	7.771		7.795	7.748	7.801		7.760	7.809
	B1B95	7.499	7.517	7.517	7.538	7.542	7.549	7.552	7.625	7.612	7.560		7.590	7.550	7.604	7.615	7.556	7.609	7.619	7.604
	B3LYP	7.810	7.850	7.850	7.864	7.870	7.875	7.879	7.937	7.931	7.890		7.916	7.873	7.922	7.934	7.884	7.929	7.940	7.922	7.884	7.931
	B3LYPultrafine		7.850			7.870	7.875	7.879	7.937				7.917	7.873	7.922		7.884	7.929
	B3PW91	7.620	7.642	7.642	7.664	7.673	7.677	7.680	7.738	7.730	7.689		7.717	7.679	7.722		7.686	7.727
	mPW1PW91	7.552	7.578	7.591	7.601	7.600	7.603	7.607	7.662	7.667	7.629		7.652	7.617	7.660		7.624	7.665		7.660
	M06-2X	7.612	7.611	7.611	7.602	7.612	7.616	7.620	7.705		7.629	7.691		7.629	7.691		7.643
	PBEPBE	7.542	7.594	7.594	7.610	7.616	7.619	7.623	7.677	7.670	7.634		7.656	7.616	7.664	7.676	7.628	7.672	7.684	7.664
	PBEPBEultrafine		7.594			7.616	7.619	7.623	7.677				7.656	7.616	7.664		7.628	7.672
	PBE1PBE	7.516	7.550	7.550	7.567	7.577	7.586	7.583	7.643	7.635	7.594		7.619	7.583	7.627		7.592	7.633
	HSEh1PBE	7.514	7.550	7.550	7.570	7.577	7.581	7.584	7.642	7.635	7.594		7.621	7.582	7.627		7.592	7.633
	TPSSh					7.781		7.788			7.794				7.820
	wB97X-D			7.537		7.574		7.582		7.638			7.614	7.582	7.626			7.630
	B97D3		7.744			7.775		7.783		7.804		7.787	7.783		7.792			7.796					7.799
		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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	6.831	6.880	6.880	6.894	7.057	7.127	7.127	7.078	7.257	7.214		7.275	7.205	7.366	7.420	7.259	7.395	7.434	7.366	7.236	7.572
	MP2=FULL	6.832	6.882	6.882	6.896	6.986	7.132	7.137	7.090	7.273	7.233		7.180	7.211	7.396	7.467	7.332	7.443	7.515	7.396	7.232	7.412
	MP3					7.100		7.259						7.364	7.527
	MP3=FULL					7.103		7.263
	MP4		7.026			7.142				7.451			7.348	7.410	7.576		7.491	7.598
	MP4=FULL		7.028			7.145				7.469				7.417	7.608		7.570	7.649
	B2PLYP	7.456				7.556	7.667	7.591	7.735	7.676	7.627		7.655					7.809
	B2PLYP=FULL		7.502			7.546		7.597
	B2PLYP=FULLultrafine					7.546								7.619
Configuration interaction	CID		7.042	7.042	7.054	7.154			7.260
Configuration interaction	CISD			7.065	7.079	7.176			7.278
		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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		7.065	7.065	7.079	7.176	7.316	7.321	7.278	7.474	7.428		7.373	7.433	7.598		7.514	7.620		7.598
	QCISD(T)					7.176			7.277				7.373	7.433	7.598		7.514	7.620
	QCISD(T)=FULL					7.180		7.326						7.439	7.630	7.686	7.592	7.670	7.731
Coupled Cluster	CCD		7.042	7.042	7.054	7.154	7.300	7.305	7.260	7.465	7.417		7.360	7.423	7.594		7.508	7.616
	CCSD					7.176					7.428		7.373	7.433	7.598	7.635	7.514	7.620	7.641
	CCSD=FULL					7.180					7.447		7.376	7.439	7.628	7.683	7.591	7.668	7.728
	CCSD(T)					7.176	7.316	7.321	7.277	7.474	7.428		7.373	7.433	7.598	7.635	7.514	7.620	7.641	7.598	7.448	7.606
	CCSD(T)=FULL					7.180							7.377	7.439	7.630	7.686	7.592	7.670	7.731	7.630	7.462	7.645
		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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	6.505	6.533	6.604	6.599	6.568	6.568			6.626
density functional	B3LYP	7.690	7.706	7.776	7.767	7.873	7.880			7.931
density functional	PBEPBE									7.668
Moller Plesset perturbation	MP2	6.844	6.939	6.960	7.030	6.905	6.912			7.329

	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 LiH (Lithium Hydride)