CCCBDB Ionization Energy page 2

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composite	G3B3	10.790
composite	G4	10.767

		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-pVDZ	daug-cc-pVTZ
hartree fock	HF	6.847	8.911	8.911	9.281	9.380				9.403	9.350	9.501	9.454	9.337	9.431	9.467	9.483	9.478	9.482	9.477	9.477
hartree fock	ROHF											9.676				9.643			9.659	9.636	9.652
density functional	LSDA		10.353			10.626	10.615	10.873	10.747	10.794	10.640			10.610	10.855		10.911	10.944
	BLYP	7.820	9.691	9.691	10.028	9.982	9.974	10.276	10.114	10.113	9.953	10.336	10.259	9.925	10.199		10.307	10.336		10.306	10.335
	B1B95	8.106	9.973	9.973	10.285	10.245	10.245	10.436	10.312	10.309	10.211		10.410	10.177	10.367		10.446
	B3LYP	8.117	10.035	10.035	10.368	10.329	10.317	10.568	10.429	10.426	10.294		10.550	10.264	10.497		10.562	10.589
	B3LYPultrafine					10.329								10.265	10.497		10.562	10.589
	B3PW91	8.160	10.082	10.082	10.381	10.338	10.324	10.530	10.414	10.409	10.299		10.504	10.272	10.459		10.539			10.537
	mPW1PW91	8.136	10.077	10.077	10.376	10.333	10.317	10.523	10.403	10.398	10.291		10.493	10.270	10.446		10.511	10.523
	M06-2X	8.321	10.297	10.297	10.556	10.516	10.497	10.686	10.609	10.601	10.488		10.702	10.429	10.682		10.657	10.749
	PBEPBE	7.905	9.816	9.816	10.120	10.068	10.053	10.316	10.167	10.163	10.059	10.369	10.290	10.008	10.268		10.347	10.369		10.345	10.368
	PBEPBEultrafine					10.068					10.059	10.369	10.326	10.008	10.267		10.347	10.369		10.345	10.368
	PBE1PBE	8.062	10.030	10.030	10.331	10.287	10.287	10.477	10.352	10.346	10.244		10.449	10.220	10.401		10.465	10.480		10.481
	HSEh1PBE	8.054	10.024	10.024	10.326	10.283	10.267		10.351	10.345	10.240		10.451	10.214	10.402		10.463	10.480
	TPSSh					10.190		10.393							10.316
	wB97X-D			10.111		10.391		10.584		10.456			10.537	10.378	10.491		10.588	10.561		10.584
	B97D3		9.897			10.147		10.378		10.234	10.136	10.396	10.348	10.120	10.296	10.380	10.400	10.389	10.418	10.396	10.414
		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-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	7.136	9.834	9.834	10.354	10.539	10.638	10.886	10.561	10.713	10.727		10.855	10.559	10.949		10.965	11.082
	MP2=FULL	7.137	9.836	9.836	10.356	10.538	10.639	10.887	10.562	10.713	10.716		10.857	10.560	10.946		10.961	11.079
	MP3					10.363
	MP3=FULL					10.365		10.685
	MP4		9.744			10.349				10.570			10.700	10.415	10.832		10.837	10.982
	MP4=FULL		9.745			10.350				10.572				10.417	10.835		10.839	10.982
	B2PLYP	7.765
	B2PLYP=FULL	7.765
Configuration interaction	CID		9.614	9.614	10.083	10.235			10.268
Configuration interaction	CISD		9.574	9.574	10.025	10.171			10.212
		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-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		9.622	9.622	10.075	10.190	10.313	10.533	10.233	10.391	10.418		10.501	10.264	10.615		10.620	10.734
Quadratic configuration interaction	QCISD(T)					10.199							10.538	10.274	10.654		10.651	10.785
Coupled Cluster	CCD		9.713	9.713	10.206	10.370	10.476	10.691	10.408	10.554	10.598		10.653	10.431	10.793		10.785	10.909
	CCSD					10.206							10.517	10.283	10.636		10.631	10.751
	CCSD=FULL					10.206									10.639		10.633	10.756
	CCSD(T)					10.196							10.536	10.275			10.651	10.785
	CCSD(T)=FULL					10.201							10.538		10.666		10.652
		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-pVDZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	9.287	9.389	9.329	9.406	9.329	9.331			9.462
hartree fock	ROHF									9.635
density functional	BLYP									10.281
	B3LYP	10.408	10.374	10.471	10.444	10.463	10.459			10.546
	PBEPBE									10.287
	PBEPBEultrafine									10.319
	wB97X-D				10.482
	B97D3									10.372
Moller Plesset perturbation	MP2	10.425	10.636	10.517	10.698	10.491	10.495			11.003

	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 CH3OH (Methyl alcohol)

Calculated Ionization Energy for CH₃OH (Methyl alcohol)