CCCBDB Ionization Energy page 2

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semi-empirical	AM1
	PM3
	PM6
composite	G1	10.214
	G2MP2	10.085
	G2	10.198
	G3	10.269
	G3B3	10.282
	G3MP2	12.238
	G4	12.283
	CBS-Q	10.239

		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-pVTZ
hartree fock	HF	2.951	9.126	9.217	9.060	9.146	9.146	9.148	9.146	9.146	9.230		9.158	9.197	9.232	9.236	9.224	9.240	9.237	2964.244
hartree fock	ROHF		9.130	9.135	9.061	9.061	9.061	9.061	9.061	9.061			9.062	9.098	9.093	9.090	9.113	9.096	9.091
density functional	LSDA	7.686	8.323	11.009	10.981	11.007	10.974	11.036	11.049	11.049	11.042		11.047	11.014	11.082		11.074	11.087
	BLYP	7.024	10.316	10.324	10.291	10.299	10.299	10.347	10.348	10.385	10.363		10.366	10.295	10.404		10.406	10.420
	B1B95	7.110		10.275	10.212	10.243	10.257	10.266	10.292	10.286	10.296		10.281	10.261	10.304		10.306	10.325
	B3LYP	7.205	10.483	10.515	10.448	10.477	10.477	10.508	10.517	10.517	10.519		10.509	10.486	10.548	10.552	10.548	10.557	10.555
	B3LYPultrafine		10.483			10.477	10.477	10.508	10.517				10.509	10.486	10.547		10.548	12.770
	B3PW91	7.237	10.439	10.474	10.381	10.418	10.418	10.433	10.440	10.440	10.466		10.438	10.447	10.482		10.480	10.488
	mPW1PW91	7.188	10.365	10.422	10.330	10.352	10.352	10.369	10.379	10.396	10.420		10.389	10.378	10.417		10.432	10.443
	M06-2X	6.976	10.323	8.016	10.341	10.371	10.371	10.392	10.377	10.377	10.405		10.372	10.376	10.417		10.429	10.426
	PBEPBE	7.107	10.349	10.380	10.314	10.346	10.346	10.379	10.397	10.397	10.393		10.376	10.352	10.417		10.413	10.433
	PBEPBEultrafine		10.349			10.346	10.346	10.379	10.397				10.376	10.352	10.417		10.413	10.433
	PBE1PBE	7.110		10.384	10.295	10.334	10.334	10.352	10.363	10.363	10.385		10.354	10.357	10.399		10.393	10.407
	HSEh1PBE	7.109	10.348	10.387	10.297	10.336	10.336	10.353	10.366	10.366	10.386		10.357	10.359	10.403		10.396	10.410
	TPSSh	7.151	10.378	10.417	10.325		10.369		10.404	10.404	10.419		10.392	10.394		10.439	10.424	10.443	10.443
	wB97X-D	7.208	10.495	10.527	10.394	10.421	10.421	10.436	10.460	10.460	10.462		-2948.676	10.474	10.481	10.495	10.508	10.484	10.497
	B97D3		2955.696			2967.612		2967.642		2967.782		2967.836	2967.777		2967.862			2967.872
		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-pVTZ
Moller Plesset perturbation	MP2	5.606	9.392	9.550	9.326	9.479	9.479	9.487	9.512	9.512	9.917		9.567	9.630	9.959	10.079	9.773	10.003	10.099
	MP2=FULL	5.601	9.397	9.552	9.329	9.480	9.480	9.488	9.515	9.515	9.921		9.567	9.634	9.960	10.080	9.777	12.734	10.100
	ROMP2			9.565	9.326	9.493	9.493	9.500	9.529	9.529	9.952		9.588	9.654	9.998		9.802
	MP3					9.472							9.562	9.632	10.036
	MP3=FULL		9.437	9.535	9.377		9.470		9.499	9.499	9.992		9.558	9.633	10.032		9.798	10.079
	MP4		9.445			9.476				9.507			9.566	9.630	10.075		9.808	10.128
	MP4=FULL		9.447			9.476				9.510				9.632	10.075		9.810	10.128
	B2PLYP	6.629	10.075	10.148	10.029	10.097	10.097	10.119	10.131	10.131	10.273		10.146	10.156			10.246	10.326
	B2PLYP=FULL	6.628	12.500	10.149	10.030	12.554	10.098	12.578	10.133	10.133	10.275		10.146	10.157	10.304		10.248	10.326
	B2PLYP=FULLultrafine	6.628	10.076	10.149	10.030	10.098	10.098	10.119	10.133	10.133	10.275		10.146	10.157	10.304		10.248	10.326
Configuration interaction	CID		9.442	9.497	9.386	9.432			9.457
Configuration interaction	CISD		9.442	9.509	9.389	9.442			9.470
		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-pVTZ
Quadratic configuration interaction	QCISD		9.448	9.545	9.395	9.477	9.477	9.488	9.508	9.508	10.021		9.572	9.640	10.066		9.807	10.113
	QCISD(T)					9.489			9.521				9.582	9.645	10.096		9.828	10.151
	QCISD(T)=FULL					9.489		9.501						9.648	10.096	10.239	9.830	10.151	10.257
	QCISD(TQ)					10.097		9.498						9.646	10.096	10.231	9.835	10.161	10.256
	QCISD(TQ)=FULL					9.490		9.502						9.648	10.095	10.239	9.834	10.151	10.271
Coupled Cluster	CCD		9.448	9.531	9.392	9.467	9.467	9.476	9.493	9.493	9.997		9.556	9.623	10.041		9.785	10.088
	CCSD					9.476					10.019		9.571	9.639	10.064	10.193	9.805	10.110	10.208
	CCSD=FULL					9.476					10.023		9.568	9.640	10.062	10.193	9.807	10.109	10.209
	CCSD(T)					9.489	9.489		9.521				9.582	9.644	10.095	10.235	9.827	10.150	10.253
	CCSD(T)=FULL					9.489							9.580	9.647	10.094	10.237	9.830	10.150	10.255
		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-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	9.102	9.205	9.015	9.119	9.207	9.080			2964.188
density functional	B3LYP	10.493	10.533	10.396	10.436	10.551	10.451			2967.088
	PBEPBE									2966.493
	wB97X-D	10.423	10.458	10.342	10.377	10.521	10.451
Moller Plesset perturbation	MP2	9.293	9.542	9.263	9.498	9.390	9.339			2966.237

	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 S (Sulfur atom)