CCCBDB Ionization Energy page 2

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composite	G2	8.041
	G3	7.978
	G3B3	8.034
	G4	8.001
	CBS-Q	7.941

		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	5.401	6.531	6.531	6.624	6.780	6.708	6.871	6.823	6.792	6.718		6.863	6.726	6.789	6.825	6.894	6.862	6.848	6.856
density functional	LSDA								8.053									8.291
	BLYP	6.007	6.846	6.846	7.067	7.402	7.382	7.714	7.508	7.509	7.404		7.655	7.350	7.607			7.761
	B1B95	6.023	7.026	7.026	7.261	7.480	7.860	7.727	7.913	7.593	7.509		7.634	7.472	7.600		7.707	7.709
	B3LYP	6.162	7.094	7.094	7.321	7.603	7.566	7.854	7.693	7.684	7.586		7.805	7.545	7.757	7.823	7.875	7.884	7.876
	B3LYPultrafine		7.094			7.603	7.566	7.853	7.693				7.805	7.545	7.756		7.875	7.884
	B3PW91	6.139	7.103	7.103	7.318	7.582	7.546	7.781	7.663	7.654	7.571		7.741	7.539	7.706
	mPW1PW91	6.110	7.072	7.100	7.305	7.534	7.494	7.727	7.608	7.621	7.543		7.706	7.488	7.643		7.783	7.778
	M06-2X	6.126	7.233	7.233	7.414	7.712	7.659	7.881	7.816	7.792	7.687	7.966	7.890	7.636	7.870		7.904	7.969
	PBEPBE	5.975	6.918	6.918	7.138	7.454	7.425	7.725	7.544	7.541	7.459		7.665	7.412	7.628		7.768	7.770
	PBEPBEultrafine		6.919			7.454	7.425	7.725	7.544				7.665	7.412	7.628		7.768	7.770
	PBE1PBE	6.016	7.051	7.051	7.261	7.517	7.517	7.711	7.588	7.576	7.502		7.673	7.469	7.631		7.743	7.745
	HSEh1PBE	6.023	7.042	7.042	7.256	7.512	7.472	7.711	7.585	7.573	7.496		7.671	7.462	7.627		7.741	7.741
	TPSSh		7.071	7.071	7.206	7.501	7.466	7.704	7.585				7.663	7.456	7.626		7.732	7.738
	wB97X-D			7.085		7.600				7.660			7.728		7.698			7.803
	B97D3		7.001			7.501		7.751		7.575		7.791	7.687		7.646			7.776		7.775
		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	5.405	6.663	6.663	6.939	7.368	7.450	7.733	7.444	7.613	7.622		7.741	7.474	7.853	7.982	7.914	8.034	8.054
	MP2=FULL	5.404	6.662	6.662	6.939	7.364	7.446	7.730	7.440	7.608	7.612		7.740	7.472	7.824	7.965	7.914	8.019	8.033
	MP3					7.377		7.376					7.724	7.497	7.823
	MP3=FULL					7.372		7.700					7.722	7.494	7.783
	MP4		6.736			7.391				7.645			7.769	7.518	7.881		7.958	8.059
	MP4=FULL		6.734			7.386				7.638				7.514	7.845		7.956	8.039
	B2PLYP	5.871	6.922	6.922	7.151	7.478	7.475	7.756	7.559	7.606	7.543		7.735	7.472	7.729		7.833	7.874
	B2PLYP=FULL	5.870	6.922	6.922	7.151	7.476	7.474	7.752	7.558	7.604	7.536		7.734	7.471	7.722		7.832	7.869
Configuration interaction	CID		6.698	6.698	6.899	7.274			7.342
Configuration interaction	CISD		6.688	6.688	6.883	7.261			7.329
		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		6.739	6.739	6.939	7.382	7.454	7.707	7.457	7.611	7.615		7.720	7.491	7.805		7.882	7.964
	QCISD(T)					7.385							7.750	7.509	7.857		7.932	8.027
	QCISD(T)=FULL					7.380		7.725						7.506	7.820	7.950	7.930	8.007
Coupled Cluster	CCD		6.749	6.749	6.962	7.403	7.476	7.720	7.477	7.632	7.633		7.738	7.511	7.827		7.886	7.978
	CCSD					7.382					7.615		7.719	7.492	7.805	7.908	7.876	7.961
	CCSD=FULL					7.376					7.600		7.716	7.488	7.769	7.887	7.874	7.942
	CCSD(T)					7.385							7.749	7.510	7.856	7.966	7.930	8.025	8.029
	CCSD(T)=FULL					7.380							7.746	7.506	7.819	7.949	7.928	8.006
		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	6.701	6.886	6.779	6.933	6.751	6.754			6.819
density functional	B3LYP	7.454	7.725	7.537	7.786	7.483	7.481			7.810
density functional	PBEPBE									7.688
Moller Plesset perturbation	MP2	7.133	7.575	7.283	7.650	7.179	7.183			7.910

	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 N2H4 (Hydrazine)

Calculated Ionization Energy for N₂H₄ (Hydrazine)