CCCBDB Ionization Energy page 2

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composite	G2	9.743
	G3	9.810
	G3B3	9.816
	G3MP2	9.693
	G4	9.846
	CBS-Q	9.918

		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	0.764	6.311	6.924	7.081	7.274	7.274	7.751	7.435	7.435	7.524	7.740	7.522	7.417	7.595	7.638	7.726	7.663	7.662	7.595	7.666
density functional	LSDA	4.508	9.528	10.301	10.343	10.592	10.592	11.222	10.878	10.878	10.973			10.773	11.110		11.180	11.207		11.110
	BLYP	3.434	8.779	9.242	9.247	9.463	9.463	10.094	9.715	9.715	9.838		9.859	9.652	9.973		10.058	10.078
	B1B95	3.049			8.957	9.154	9.212	9.793	9.443	9.443	9.555		9.480	9.380						9.628
	B3LYP	3.295	8.581	9.114	9.150	9.393	9.393	10.010	9.635	9.635	9.756	10.049	9.774	9.576	9.885	9.956	9.974	9.984	9.999	9.885
	B3LYPultrafine		8.581			9.394	9.394	10.011	9.635				9.773	9.577	9.884		9.974	9.983
	B3PW91	3.183	8.425	8.944	9.021	9.261	9.261	9.834	9.496	9.496	9.596		9.600	9.424	9.710		9.801
	mPW1PW91	3.062	8.333	8.897	8.952	9.157	9.157	9.725	9.381	9.410	9.513		9.509	9.349	9.618		9.723	9.709		9.618
	M06-2X	3.005	8.387	9.005	8.930	9.207	9.207	9.744	9.444	9.444	9.545		9.608	9.347	9.730		9.706	9.818
	PBEPBE	3.464	8.810	9.264	9.287	9.496	9.496	10.095	9.732	9.732	9.846	10.134	9.856	9.675	9.968		10.065	10.070		9.968
	PBEPBEultrafine		8.809			9.497	9.497	10.096	9.732				9.855	9.675	9.967		10.065	10.069
	PBE1PBE	3.039		8.881	8.936	9.170	9.170	9.745	9.389	9.389	9.502		9.504	9.339	9.610		9.715	9.703
	HSEh1PBE	3.047	8.352	8.887	8.939	9.176	9.176	9.758	9.397	9.397	9.511		9.516	9.343	9.614		9.723	9.706
	TPSSh		8.444	8.932	8.966	9.181	9.181	9.746	9.417		9.506		9.515	9.341	9.617		9.714	9.708
	wB97X-D			8.762		9.184		9.772		9.403			9.479	9.328	9.607			9.692
	B97D3		8.728			9.376		9.937		9.595		9.974	9.688		9.810			9.904
		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	1.137	7.554	8.230	8.503	9.041	9.041	9.729	9.141	9.141	9.573		9.351	9.096	9.689	9.900	9.786	9.915	9.993	9.689
	MP2=FULL	1.163	7.575	8.272	8.516	9.081	9.081	9.792	9.186	9.186	9.689		9.393	9.130	9.747	9.989	9.859	10.011	10.373
	MP3					8.692		8.692					8.902	8.710	9.202
	MP3=FULL					8.731		9.356					8.942	8.744	9.265
	MP4		7.588			8.870				8.971			9.153	8.917	9.498		9.618	9.751
	MP4=FULL		7.608			8.912				9.020				8.953	9.562		9.694	9.856
	B2PLYP	2.455	8.170	8.749	8.850	9.175	9.175	9.817	9.367	9.367	9.591		9.530	9.323	9.712		9.809	9.853
	B2PLYP=FULL	2.468	8.174	8.759	8.849	9.184	9.184	9.836	9.379	9.379	9.623		9.541	9.330	9.726		9.831	9.881
Configuration interaction	CID		7.248	7.919	8.191	8.620			8.680
Configuration interaction	CISD		7.331	7.990	8.235	8.648			8.715
		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		7.453	8.103	8.359	8.792	8.792	9.423	8.860	8.860	9.254		9.021	8.837	9.310		9.457	9.510		9.310
	QCISD(T)					8.794			8.904				9.074	8.851	9.396		9.503	9.623
	QCISD(T)=FULL					8.837		9.511						8.887	9.462	9.707	9.582	9.733	10.119
Coupled Cluster	CCD		7.306	7.985	8.272	8.726	8.726	9.343	8.791	8.791	9.190		8.959	8.760	9.251		9.382	9.446
	CCSD					8.758			8.834		9.221		8.994	8.805	9.283	9.465	9.416	9.478	9.541
	CCSD=FULL					8.799					9.347		9.034	8.840	9.347	9.563	9.494	9.585	9.963
	CCSD(T)					8.790	8.790	9.434	8.896	8.896		9.630	9.065	8.843	9.386	9.595	9.493	9.611	9.684	9.386
	CCSD(T)=FULL					99.437							9.107	8.879	9.452	9.697	9.572	9.721	10.109
		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	7.368	7.409	7.527	7.599	7.408	7.431			7.660
density functional	B3LYP		9.297	9.306	9.447	9.349	9.502			9.942
density functional	PBEPBE									10.016
Moller Plesset perturbation	MP2	8.908	9.281	9.116	9.480	8.985	8.997			9.735

	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 NaF (sodium fluoride)