CCCBDB Ionization Energy page 2

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composite	G2	6.964
	G3	7.006
	G3B3	6.984
	G4	7.032
	CBS-Q	7.013

		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	5.105	6.511	6.511	6.887	6.539	6.521	6.645	6.510	6.493	6.371			6.451	6.747	6.565	6.515	6.515
density functional	LSDA	5.642	7.020	7.020	7.392	7.235	7.228	7.489	7.336	7.322	7.129			7.223	7.346	7.456
	BLYP	5.371	6.558	6.558	6.935	6.767	6.758	7.054	6.876	6.865	6.658			6.761	6.897
	B1B95	5.481	6.695	6.695	7.027	6.740	6.799	7.000	6.966	6.837	6.679			6.768	6.766	6.868
	B3LYP	5.629	6.844	6.844	7.217		7.000	7.242	7.080	7.066	6.884		7.155	6.983	7.084	7.196	7.135
	B3LYPultrafine					7.011											7.134
	B3PW91	5.643	6.903	6.903	7.226	7.020	7.008	7.197	7.058	7.044	6.890			6.977	7.045
	mPW1PW91	5.640	6.876	6.911	7.233	6.986	6.973	7.167	7.020	7.036	6.885			6.942	7.009
	M06-2X			6.864		8.414
	PBEPBE	5.386	6.667			6.834	6.823	7.082	6.917	6.904	6.724			6.820	6.933
	PBE1PBE					8.527
	HSEh1PBE		8.647			8.525		8.712							8.595
	TPSSh					8.461		8.643			6.842				8.532
	wB97X-D			6.856						6.986							7.002
	B97D3		6.757			6.867		7.077		6.920		6.972	6.995		6.926		6.981
		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		5.843	5.843	6.239	6.363	6.409	6.631	6.414	6.466	6.410			6.397	6.645	6.681
	MP2=FULL		5.842	5.842	6.237	6.349	6.395	6.618	6.406	6.458				6.390	6.606
	MP3					6.584
	MP3=FULL					8.082		8.316
	MP4		5.923			6.424
	B2PLYP					8.225									6.892
Configuration interaction	CID		6.235	6.235	6.651	6.547			6.564
Configuration interaction	CISD		6.238	6.238	6.656	6.548			6.566
		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		6.259	6.259	6.695	6.579	6.628	6.839	6.627					6.616
Quadratic configuration interaction	QCISD(T)					6.545								6.588
Coupled Cluster	CCD		6.188	6.188	6.611	6.558	6.609	6.806	6.599					6.592
	CCSD					6.579
	CCSD(T)					6.544								6.587	6.836
		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	7.100	6.696	7.056	6.819	6.982	6.981			6.499
density functional	B3LYP	7.551	7.273	7.536	7.276	7.369	7.361			7.110
density functional	PBEPBE									6.963
Moller Plesset perturbation	MP2	6.452	6.571	6.447	6.572	6.310	6.306			6.668

	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 CH3CO (Acetyl radical)

Calculated Ionization Energy for CH₃CO (Acetyl radical)