CCCBDB Ionization Energy page 2

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composite	G2	10.785
	G3	10.763
	G3B3	10.686
	G4	10.650
	CBS-Q	10.780

		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	7.457	10.046	10.046	10.291	9.624	9.607	9.741	9.632	9.646	9.505		9.700	9.571	9.592	9.602	9.675	9.635	9.617	9.629
density functional	LSDA	7.276			10.832	10.464	10.476	10.862	10.661	10.693	10.438		11.257	10.410	10.755		10.855	10.888
	BLYP	6.921	9.551	9.551	10.237	9.882	9.890	10.327	10.060	10.085	9.826		10.684	9.811	10.166
	B1B95	7.380	10.026	10.026	10.541	10.077	10.077	10.359	10.182	10.209	10.022		10.725	10.028	10.235		10.335	10.337
	B3LYP	7.423	10.058	10.058	10.644	10.213	10.215	10.561	10.352	10.374	10.147		10.531	10.148	10.423	10.487	10.535	10.549	10.538
	B3LYPultrafine					10.213								10.147	10.423		10.535	10.549
	B3PW91	7.409	10.103	10.103	10.629	10.177	10.177	10.460	10.295	10.320	10.113		10.824	10.130	10.335
	mPW1PW91	7.443	10.141	10.140	10.637	10.165	10.162	10.440	10.268	10.290	10.095		10.797	10.117	10.301		10.415	10.402
	M06-2X	7.651	10.383	10.384	10.802	10.325	10.322	10.574	10.474	10.495	10.277	10.607	10.588	10.280	10.546		10.551	10.629
	PBEPBE	6.901	9.648		10.277	9.888	9.894	10.278	10.038	10.065	9.838		10.635	9.839	10.129		10.268	10.282
	PBEPBEultrafine					9.888								9.839	10.129		10.268	10.282
	PBE1PBE	7.838			11.103	10.503	10.503	10.767	10.630	10.618	10.366		10.744	10.422	10.582		10.697	10.682
	HSEh1PBE	7.837	10.633	10.633	11.104	10.508	10.489		10.640	10.628	10.368		10.757	10.422	10.592		10.702	10.691
	TPSSh					10.033		10.323			9.962				10.190
	wB97X-D			10.166		10.218		10.490		10.336			10.404		10.325			10.410
	B97D3		9.812			9.988		10.334		10.144		10.332	10.283		10.178			10.312		10.308
		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	6.355	9.486	9.486	10.816	10.092	10.222	10.588	10.287	10.822	10.413		11.373	12.126	10.822	10.709	14.373	11.021	10.783
	MP2=FULL	6.355	9.479	9.479	10.833	10.109	10.254	10.629	10.216	10.615	10.334		37.374	13.296	10.585	10.669	15.004	10.727	10.736
	MP3					10.140
	MP3=FULL					10.136		10.445
	MP4		9.515											11.881			13.065	11.565
	MP4=FULL		9.515												10.769		12.556	10.976
Configuration interaction	CID		9.823	9.823	10.424	10.031			10.021
Configuration interaction	CISD		9.777	9.777	10.385	9.997			9.991
		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		9.721	9.721	10.395	10.020	10.086	10.373	10.059	10.167	10.179		10.715	10.013	10.402		10.461	10.559
Quadratic configuration interaction	QCISD(T)					10.241							10.750		10.404		10.840	10.924
Coupled Cluster	CCD		9.793	9.793	10.453	10.158	10.210	10.466	10.120	10.235	10.247		10.817	10.089	10.466		10.506	10.608
	CCSD					10.056							10.320	10.027	10.411	10.538	10.462	10.562
	CCSD=FULL					10.055							10.321	10.029	10.404	10.544	10.464	10.552
	CCSD(T)					10.305								10.011	10.412	10.556	10.497	10.590	10.625
	CCSD(T)=FULL					10.229							10.794		10.405	10.904	10.496	10.923	10.967
		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		9.659	10.191	9.668	10.203	10.203			9.617
density functional	B3LYP	10.705	10.356	10.723	10.392	10.672	10.665			10.489
density functional	PBEPBE									10.204
Moller Plesset perturbation	MP2	10.229	10.171	10.279	10.232	10.219	10.219			10.840

	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 H2O2 (Hydrogen peroxide)

Calculated Ionization Energy for H₂O₂ (Hydrogen peroxide)