CCCBDB Ionization Energy page 2

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composite	G2	9.356
	G3	9.409
	G3B3	9.382
	G4	9.437
	CBS-Q	9.433

		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	7.338	9.658	9.658	10.078	9.145	9.145	9.306	9.069	9.069	8.834		9.157	9.069	9.027	9.034	9.188	9.066	9.045	9.060
density functional	LSDA	7.419	9.741	9.741	10.196	9.628	9.628	9.980	9.725	9.725	9.400		9.854	9.615	9.732		9.888	9.806
	BLYP	7.077	9.242	9.242	9.743	9.166	9.166	9.578	9.273	9.273	8.930		9.444	9.163	9.300
	B1B95	7.414	9.540	9.540	9.939	9.255	9.255	9.525	9.275	9.275	8.993		9.389	9.221	9.260		9.424	9.322
	B3LYP	7.484	9.628	9.628	10.098	9.447	9.447	9.781	9.504	9.504	9.190		9.645	9.426	9.507	9.543	9.689	9.584	9.569
	B3LYPultrafine		9.628			9.447	9.447	9.781	9.504				9.645	9.426	9.507		9.689	9.584
	B3PW91	7.511	9.696	9.696	10.095	9.437	9.437	9.704	9.466	9.466	9.179		9.573	9.411	9.445
	mPW1PW91	7.539	9.721	9.721	10.116	9.442	9.442	9.712	9.460	9.460	9.181		9.573	9.413	9.442		9.615	9.508
	M06-2X	7.411	9.751	9.751	10.061	9.354	9.354	9.613	9.413	9.413	9.089		9.523	9.304	9.434		9.495	9.485
	PBEPBE	7.105	9.349	9.349	9.785	9.200	9.200	9.558	9.281	9.281	8.968		9.433	9.198	9.295		9.480	9.388
	PBEPBEultrafine		9.349			9.199	9.199	9.558	9.281				9.433	9.198	9.295		9.480	9.388
	PBE1PBE	7.431	9.655	9.655	10.059	9.384	9.384	9.657	9.407	9.407	9.127		9.528	9.360	9.395		9.565	9.463
	HSEh1PBE	7.430	9.650	9.650	10.058	9.384	9.384		9.410	9.410	9.126		9.535	9.358	9.401		9.566	9.468
	TPSSh		9.632	9.632	10.013	9.385	9.385	9.665	9.423		9.132		9.548	9.359	9.416		9.570	9.486
	wB97X-D			9.675		9.375		9.628		9.380			9.464	9.628	9.321			9.375
	B97D3		9.506			9.256		9.567		9.313		9.352	9.445		9.300			9.382
		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	5.077	8.579	8.579	9.069	8.793	8.793	9.092	8.742	8.742	8.636		8.906	8.700	8.949	9.045	9.090	9.081	9.100
	MP2=FULL	5.075	8.577	8.577	9.066	8.775	8.775	9.072	8.733	8.733	8.547		8.899	8.693	8.909	9.032	9.081	9.022	9.083
	MP3					9.087		9.341					9.145	8.965	9.192
	MP3=FULL					9.067		9.319					9.138	8.959	9.145
	MP4		8.612			8.838				8.790			8.951	8.756	9.016		9.179	9.164
	MP4=FULL		8.610			8.819				8.780				8.750	8.972		9.170	9.100
	B2PLYP	6.782	9.288	9.288	9.783	9.193	9.193	9.517	9.208	9.208	8.966		9.362	9.149	9.277		9.455	9.375
	B2PLYP=FULL	6.782	9.287	9.287	9.782	9.188	9.188	9.510	9.205	9.205	8.940		9.359	9.146	9.264		9.452	9.357
Configuration interaction	CID		9.095	9.095	9.595	9.067			8.987
Configuration interaction	CISD		9.101	9.101	9.615	9.064			8.985
		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		9.048	9.048	9.615	9.072	9.072	9.365	9.013	9.013	8.909		9.168	8.972	9.205		9.352	9.328
	QCISD(T)					9.011							9.122	8.915	9.173		9.327	9.314
	QCISD(T)=FULL					8.991		9.294						8.908	9.124	9.256	9.317	9.244	9.308
	QCISD(TQ)					9.033		9.330						8.933	9.189		9.334	9.325
	QCISD(TQ)=FULL					9.013		9.307						8.926	9.140		9.324
Coupled Cluster	CCD		8.985	8.985	9.497	9.047	9.047	9.311	8.980	8.980	8.874		9.122	8.939	9.165		9.291	9.278
	CCSD					9.075							9.165	8.973	9.204	9.290	9.343	9.324	9.339
	CCSD=FULL					9.055							9.157	8.966	9.156	9.272	9.334	9.254
	CCSD(T)					9.012							9.120	8.915	9.171	9.274	9.323	9.311	9.331
	CCSD(T)=FULL					8.991							9.111	8.908	9.122	9.254	9.313	9.241	9.305
		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	10.259	9.342	10.191	9.302	10.050	10.047			9.044
density functional	B3LYP	10.538	9.834	10.474	9.821	10.242	10.226			9.546
density functional	PBEPBE									9.342
Moller Plesset perturbation	MP2	9.303	9.045	9.275	9.060	9.108	9.102			8.983

	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 FCO (Carbonyl fluoride)