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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	7.418	10.700	10.700	10.965	10.567	10.557	10.720	10.639	10.629	10.433		10.690	10.553	10.572	10.666	10.606
density functional	LSDA	9.473	12.578	12.578	12.972	12.646	12.636	12.979	12.848	12.840	12.545			12.612	12.848	12.921
	BLYP	8.633	11.652	11.652	12.065	11.762	11.755	12.167	11.987	11.982	11.667			11.751	12.017
	B1B95	8.977	12.063	12.063	12.421	12.056	12.095	12.331	12.206	12.198	11.947			12.035	12.190	12.280	12.131
	B3LYP	8.886	11.951	11.951	12.326		11.992	12.328	12.187	12.181	11.896		12.317	11.984	12.193	12.281	12.271
	B3LYPultrafine					12.000											12.271
	B3PW91	8.953	12.032	12.032	12.347	12.009	12.001	12.272	12.162	12.155	11.895			11.991	12.138
	mPW1PW91	8.912	11.999	11.999	12.303	-68.533	11.950	12.222	12.103	12.094	11.841			11.943	12.078
	M06-2X			12.212		12.130					12.037	12.352			12.323		12.377
	PBEPBE	8.781	11.825	11.825	12.185	11.865	11.856	12.212	12.048	12.040	11.758			11.854	12.060		10.637
	PBEPBEultrafine					11.865
	PBE1PBE					11.921
	HSEh1PBE		11.950			11.918		12.187							12.049
	TPSSh					11.834		12.113							11.978
	B97D3																	12.125
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	8.017	11.805	11.805	12.338	12.150	12.169	12.480	12.229	12.253	12.236		12.406	12.107	12.498	12.534	12.648
	MP2=FULL	8.018	11.807	11.807	12.340	12.154	12.173	12.484	12.238	12.262	12.244			12.112	12.512		12.664
	MP3					-0.990
	MP3=FULL					11.803		12.079
	MP4		11.638			11.899
	B2PLYP					11.966					11.919				12.197		12.300
	B2PLYP=FULLultrafine													11.945	12.202		12.305
Configuration interaction	CID		11.434	11.434	11.850	11.591			11.643
Configuration interaction	CISD		11.383	11.383	11.788	11.555			11.618
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		11.455	11.455	11.895	11.724	11.747	12.029	11.799	11.827	11.811			11.697	12.036		12.165
Quadratic configuration interaction	QCISD(T)					11.775
Coupled Cluster	CCD		11.579	11.579	12.038	11.819	11.839	12.103	11.881	11.906	11.897			11.783	12.109
	CCSD					11.741					11.825				12.045		12.171
	CCSD=FULL					11.744					11.834				12.061		12.189
	CCSD(T)					11.779
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	10.965	10.603	10.922	10.634	10.984	10.982
density functional	B3LYP	12.394	12.063	12.373	12.115	12.474	12.460
Moller Plesset perturbation	MP2	12.438	12.250	12.494	12.324	12.516	12.518

	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 HFCO (formyl fluoride)