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	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	5.046	7.683	7.685	7.676	7.693	7.693	7.746	7.816	7.816	7.676		7.633	7.658	7.661	7.671	7.731	7.675	7.677		7.675
density functional	LSDA	7.305	6.466	9.779	9.753	9.812	9.812	9.905	10.017	10.017	9.867			9.791	9.894		9.905
	BLYP	6.300	8.811	8.846	8.798	8.842	8.842	8.956	9.039	9.039	8.883			8.821	8.918
	B1B95	6.496		8.834	8.790	8.864	8.861	8.939						8.834	8.939
	B3LYP	6.477	8.939	8.984	8.930	8.984	8.984	9.079	9.161	9.161	9.020		8.993	8.961	9.040	9.070	9.076	9.072	9.082
	B3LYPultrafine					8.983												9.072
	B3PW91	6.520	8.883	8.927	8.887	8.952	8.952	9.020	9.102	9.102	8.977			8.928	8.981
	mPW1PW91	6.487	8.847	8.926	8.872	8.901	8.901	8.968	9.041	9.071	8.954			8.910	8.953
	M06-2X			8.980		8.996
	PBEPBE	6.486	8.930	8.962	8.929	8.975	8.975	9.066	9.143	9.143	9.007			8.953	9.022
	PBE1PBE					8.929
	HSEh1PBE		8.876			8.921		8.993							8.946
	TPSSh					8.902		8.969			8.921				8.930
	wB97X-D			8.826		8.879		8.956		9.035			8.840	8.956	8.913			8.933
	B97D3		8.779			8.807		8.900		8.971		8.924	8.801		8.861			8.890
		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	daug-cc-pVTZ
Moller Plesset perturbation	MP2	5.107	8.153	8.398	8.181	8.455	8.455	8.542	8.617	8.617	8.806		8.390	8.467	8.814	8.966	8.779	8.905
	MP2=FULL	5.136	8.156	8.408	8.183	8.464	8.464	8.553	8.637	8.637	8.851			8.475	8.848	9.014				8.856
	MP3					8.370
	MP3=FULL					8.374		8.458
	MP4		8.173			8.376				8.536
	B2PLYP					8.748									8.892
Configuration interaction	CID		8.128	8.223	8.162	8.279			8.421
Configuration interaction	CISD		8.141	8.225	8.176	8.278			8.423
		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	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		8.172	8.282	8.209	8.340	8.340	8.424	8.488	8.488	8.626			8.330	8.624
Quadratic configuration interaction	QCISD(T)					8.369								8.351	8.690		8.660	8.785
Coupled Cluster	CCD		8.152	8.275	8.189	8.337	8.337	8.417	8.483	8.483	8.639			8.329	8.636		8.620	8.714
	CCSD					8.338
	CCSD(T)													8.350	8.690	8.860	8.659	8.785
	CCSD(T)=FULL															8.906
		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	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	7.577	7.600	7.705	7.709	7.609	7.572			7.682
density functional	B3LYP	8.702	8.769	8.771	8.833	8.685	8.848			9.057
density functional	PBEPBE									9.039
Moller Plesset perturbation	MP2	8.023	8.404	8.188	8.540	7.994	8.028			8.824

	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 NaCl (Sodium Chloride)