CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G4	9.149

		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	7.248	9.574	9.574	9.875	8.831	8.831	9.006	8.919	8.919	8.713		8.947	8.930	8.859	8.847	9.026	8.880	8.856	8.859	8.875
density functional	BLYP	7.096	9.425	9.425	9.736	9.053	9.053	9.413	9.258	9.258	8.984			9.189	9.267					9.267
	B1B95	7.327	9.589	9.589	9.859	8.996	9.058	9.318	9.200	9.200	8.910			9.170	9.109		9.255	9.147		9.109
	B3LYP	7.483	9.768	9.768	10.069	9.299	9.299	9.600	9.469	9.469	9.214		9.547	9.422	9.456	9.465	9.610	9.504	9.485	9.456
	B3LYPultrafine					9.299												9.504
	B3PW91	7.518	9.840	9.840	10.082	9.311	9.311	9.556	9.451	9.451	9.225			9.423	9.425					9.425
	mPW1PW91	7.545	9.824	9.851	10.094	9.279	9.279	9.529	9.413	9.436	9.215			9.391	9.391					9.391
	M06-2X			9.675		9.055						9.226
	PBEPBE	7.147	9.529	9.529	9.793	9.112	9.112	9.428	9.288	9.288	9.043			9.242	9.294					9.294
	PBE1PBE					9.244
	HSEh1PBE		9.788			9.254		9.508							9.378
	TPSSh					9.275		9.527			9.190				9.401
	wB97X-D			9.770		9.187		9.425		9.321			9.354	9.425	9.268			9.297
	B97D3		9.601			9.107		9.391		9.266		9.281	9.348		9.259			9.310			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	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2	6.046	8.883	8.883	9.265	8.658	8.658	8.933	8.780	8.780	8.693		8.855	8.743	8.942	9.001	9.038	9.029	9.040	8.942
	MP2=FULL	6.043	8.880	8.880	9.262	8.653	8.653	8.928	8.781	8.781	8.681			8.739	8.930	9.004	9.031		9.041
	MP3					8.789
	MP3=FULL					8.785		9.033
	MP4		8.664			8.549				8.693					8.903
	B2PLYP					9.012									9.208
Configuration interaction	CID		9.076	9.076	9.453	8.759			8.879
Configuration interaction	CISD		9.022	9.022	9.395	8.731			8.856
		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		8.908	8.908	9.279	8.681	8.681	8.948	8.822	8.822	8.764			8.786	9.007					9.007
Quadratic configuration interaction	QCISD(T)					8.640								8.740	8.976		9.064	9.072
Coupled Cluster	CCD		9.005	9.005	9.390	8.731	8.731	8.986	8.859	8.859	8.789			8.824	9.026		9.107	9.104
	CCSD(T)					8.648								8.748	8.981	9.049	9.069	9.077	9.088	8.981
	CCSD(T)=FULL					8.644										9.054			9.090
		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	10.181	9.079	9.996	9.009	10.083	10.067			8.868
density functional	B3LYP	10.554	9.696	10.376	9.632	10.387	10.351			9.480
density functional	PBEPBE									9.323
Moller Plesset perturbation	MP2	9.650	8.936	9.495	8.891	9.541	9.526			8.965

	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 CF (Fluoromethylidyne)