CCCBDB Ionization Energy page 2

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		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	3.404	3.755	3.755	3.852	3.877	3.877	3.997	4.000	4.000	4.021		3.881	3.969	4.074	4.087	4.015	4.080	4.087	4.084
density functional	LSDA	7.306	7.324	7.324	7.276	7.319	7.319	7.387	7.429	7.429	7.401		7.267	7.368	7.497		7.438	7.502
	BLYP	6.355	6.421	6.421	6.343	6.338	6.356	6.385	6.446	6.446	6.403		6.221	6.395	6.492
	B1B95	5.855	5.933	5.933		5.905	5.968		6.071	6.047	6.062		5.832
	B3LYP	6.132	6.209	6.209	6.167	6.193	6.193	6.248	6.297	6.297	6.275		6.117	6.250	6.361	6.371	6.296	6.364	6.373
	B3LYPultrafine					6.194												6.363
	B3PW91	5.914	6.004	6.004	5.989	6.029	6.029	6.091	6.130	6.130	6.116		5.958	6.087	6.193
	mPW1PW91	5.786	5.917	5.917	5.898	5.934	5.934	5.998	6.045	6.045	6.025		5.871	5.998	6.108		6.038	6.107
	M06-2X	5.818			5.892	5.954	5.954	6.036	6.062	6.062	6.064		5.983	6.030	6.146		6.072	6.148
	PBEPBE	6.358	6.427	6.427	6.355	6.369	6.369	6.407	6.467	6.467	6.424		6.246	6.414	6.509		6.455	6.512
	PBE1PBE	5.836	5.944	5.944	5.918	5.947	5.947	6.011	6.057	6.057	6.038		5.883	6.010	6.116		6.054	6.119
	HSEh1PBE	5.844	5.947	5.947	5.927	5.958	5.958		6.063	6.063	6.048		5.890	6.019	6.120		6.065	6.121
	TPSSh					6.004		6.056			6.075				6.148
	wB97X-D			5.765		5.874		5.956		5.957			5.761	5.956	6.060			6.067
	B97D3		6.221			6.202		6.249		6.284		6.336	6.048		6.336			6.336
		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	5.964	5.813	5.813	5.835	6.089	6.089	6.199	6.154	6.154	6.386		5.854	6.100	6.454	6.564	6.353	6.527	6.597
	MP2=FULL	5.969	5.819	5.819	5.843	6.115	6.115	6.306	6.192	6.192	6.442		5.869	6.117	6.516	6.646	6.475	6.627
	MP3					5.355
	MP3=FULL					5.382		5.632
	MP4		6.071			5.998									6.334
Configuration interaction	CID		5.061	5.061	5.135	5.300			5.370
Configuration interaction	CISD		5.184	5.184	5.231	5.350			5.431
		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		5.500	5.500	5.538	5.648	5.648	5.752	5.718	5.718	5.877		5.426	5.678	5.915		5.863	5.968
Quadratic configuration interaction	QCISD(T)					5.717							5.523	5.761	6.076		5.972	6.142
Coupled Cluster	CCD		5.216	5.216	5.295	5.491	5.491	5.614	5.559	5.559	5.779		5.324	5.515	5.818		5.743	5.880
	CCSD					5.552								5.589	5.861
	CCSD(T)					5.696							5.507	5.737	6.056	6.156	5.952	6.122	6.183
	CCSD(T)=FULL					5.723							5.522	5.755	6.124	6.251	6.105	6.236
		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	3.899	3.943	4.152	4.113	3.884	3.913			4.040
density functional	B3LYP	5.896	5.933	6.046	6.054	6.173	6.181			6.324
density functional	PBEPBE									6.471
Moller Plesset perturbation	MP2	5.869	6.135	6.033	6.260	5.883	5.906			6.354

	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 Li2O (dilithium oxide)

Calculated Ionization Energy for Li₂O (dilithium oxide)