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		9.168	9.168		9.572	9.555	9.630	9.555		9.520		9.575	9.497	9.566	9.590		9.599
density functional	LSDA	8.354			10.710	10.633			10.736
	BLYP		9.826		10.121	10.036	10.019	10.287	10.140						10.211
	B3LYP		10.212	10.212	10.482	10.379	10.364	10.581	10.456		10.318		10.549	10.296	10.503	10.547
	B3LYPultrafine																10.582
	B3PW91		10.251	10.251	10.479	10.334	10.359	10.530	10.428		10.303			10.283	10.454
	mPW1PW91		10.221			10.345	10.331	10.500	10.395					10.261	10.423
	M06-2X			10.333		10.459
	PBE1PBE					10.327
	HSEh1PBE		10.212			10.335		10.484							10.413
	TPSSh					10.258		10.413			10.193				10.342
	wB97X-D			10.281		10.411		10.557		10.434			10.493	10.411	10.451		10.504
	B97D3											10.309
		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		9.972	9.972	10.351	10.361	10.441	10.606	10.355		10.517		10.552	10.330	10.719	10.644
	MP2=FULL		9.974			10.359	10.441	10.607	10.357					10.331
	MP3=FULL					10.331		10.571
	B2PLYP					10.293									10.476
Configuration interaction	CID					10.243			10.232
Configuration interaction	CISD					10.147
		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		9.787				10.218	10.392	10.169	10.276				10.150
Coupled Cluster	CCD					10.337			10.330
Coupled Cluster	CCSD					10.165
		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	9.481	9.548	9.480	9.550					9.588
density functional	B3LYP	10.551	10.461		10.529		10.565			10.548
density functional	PBEPBE									10.283
Moller Plesset perturbation	MP2	10.369	10.400		10.447	10.428	10.430			10.759

	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 CH3O (Methoxy radical)

Calculated Ionization Energy for CH₃O (Methoxy radical)