CCCBDB Ionization Energy page 2

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		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																		10.028
density functional	LSDA	11.322			11.287	11.240	11.327	11.401	11.343	11.206			11.210	11.323		11.276	11.324
	BLYP	10.793	10.793	10.769	10.750	10.708	10.817	10.885	10.838	10.680		10.844	10.688	10.828
	B1B95	11.141	11.141	11.113	11.084	11.084	11.080	11.136	11.073	10.986		11.074	10.972	11.055		11.008	11.055
	B3LYP	11.216	11.216	11.189	11.167	11.113	11.189	11.255	11.197	11.074		11.200	11.072		11.187	11.131	11.180	11.186
	B3LYPultrafine				11.167												11.179
	B3PW91	11.236	11.236	11.195	11.168	11.109	11.162	11.221	11.156	11.065		11.153	11.058	11.130
	mPW1PW91	11.257	11.257	11.216	11.187	11.123	11.176	11.235	11.164	11.076		11.163	11.072	11.136		11.097	11.137
	M06-2X	11.438	11.382	11.408	11.379	11.318	11.371	11.440	11.369	11.281		11.368	11.235	11.354		11.267	11.353
	PBEPBE	10.888	10.888	10.852	10.830	10.778	10.867	10.926	10.869	10.744		10.873	10.752	10.855		10.816	10.858
	PBE1PBE	11.208	11.208	11.170	11.140	11.140	11.128	11.186	11.113	11.025		11.114	11.022	11.087		11.049	11.087
	HSEh1PBE	11.200	11.200	11.162	11.133	11.068		11.181	11.110	11.021		11.111	11.016	11.086		11.045	11.085
	TPSSh				10.999		11.089			11.056				11.057
	wB97X-D		11.323		11.311		11.358		11.358			11.367	11.151	11.319			11.319
	B97D3	10.996			11.019		10.942		10.944		10.940	10.949		10.930			10.934
		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	11.331	11.331	11.350	11.225	11.515	11.560	11.321	11.597	11.529		11.577	11.492	11.682	11.725	11.567	11.705	11.734
	MP2=FULL	11.331	11.331	11.350	11.372	11.515	11.561	11.458	11.594	11.533		11.578	11.493	11.682	11.724	11.567	11.703	11.731
	MP3				11.394		11.566
	MP3=FULL				11.392		11.606
	MP4	11.352			11.369				11.618					11.691
	B2PLYP	11.228	11.228	11.210	11.192	11.188	11.249	11.267	11.253	11.160		11.253	11.144	11.269		11.198	11.275
Coupled Cluster	CCD	11.406	11.406	11.415	11.421	11.590	11.628	11.502	11.664	11.601		11.642	11.570	11.728		11.638	11.746
		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									10.040
density functional	B3LYP									11.182
density functional	PBEPBE									10.856
Moller Plesset perturbation	MP2	11.380	11.397	11.420	11.454	11.407	11.406			11.563

	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 C2H6 (Ethane)

Calculated Ionization Energy for C₂H₆ (Ethane)