CCCBDB Ionization Energy page 2

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composite	G2	10.312
	G3	10.324
	G3B3	10.319
	G4	10.358
	CBS-Q	10.340

		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	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	6.161	9.353	9.231	9.270	9.155	9.154	9.152	9.131	9.130	9.174	9.167	9.126	9.146	9.163	9.167	9.183	9.176	9.171		9.174
hartree fock	ROHF		9.414	9.309	9.331	9.234	9.233	9.344	9.211	9.210			9.201	9.215	9.228	9.231	9.250	9.238	9.234
density functional	LSDA	8.017	7.941	10.880	11.035	11.001	10.957	10.965	11.028	10.994	10.952		11.031	10.925	10.979		11.016	11.084
	BLYP	7.342	10.303	10.245	10.272	10.221	10.224	10.275	10.278	10.285	10.242		10.258	10.185	10.291		10.301	10.317
	B1B95	7.527		10.312	10.326	10.264	10.264	10.279	10.280	10.286	10.284		10.269	10.248	10.302			10.318
	B3LYP	7.548	10.507	10.437	10.461	10.398	10.400	10.433	10.428	10.434	10.418	10.459	10.416	10.370	10.450	10.459	10.458	10.468	10.466
	B3LYPultrafine		10.507			10.398	10.400	10.433	10.427				10.416	10.370	10.449		10.458	10.468
	B3PW91	7.590	10.512	10.435	10.437	10.372	10.375	10.389	10.377	10.382	10.392		10.371	10.361	10.408		10.414	10.420
	mPW1PW91	7.546	10.450	10.389	10.397	10.310	10.313	10.329	10.322	10.344	10.348		10.327	10.298	10.346		10.371	10.379
	M06-2X	7.467	10.437	10.342	10.434	10.338	10.336	10.354	10.326	10.330	10.349		10.329	10.305	10.366		10.376	10.381
	PBEPBE	7.438	10.400	10.337	10.352	10.301	10.303	10.337	10.336	10.343	10.323	10.372	10.314	10.272	10.351		10.358	10.374
	PBEPBEultrafine		10.401			10.301	10.303	10.337	10.336				10.314	10.273	10.350		10.358	10.374
	PBE1PBE	7.470		10.358	10.370	10.302	10.302	10.320	10.311	10.316	10.323		10.298	10.285	10.335		10.341	10.351
	HSEh1PBE	7.466	12.567	10.355	10.365	10.297	10.300	10.316	10.308	10.314	10.318		10.296	10.281	10.492		10.338	10.349
	TPSSh		10.428	10.333	10.370	10.291	10.291	10.306	10.312		10.303		10.288	10.268	10.321		10.319	10.335
	wB97X-D			10.491		10.388		10.404		10.403			10.391	10.404	10.420			10.431
	B97D3		10.336			10.195		10.230		10.251		10.284	10.225		10.254			10.273
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2	6.180	9.653	9.733	9.588	9.672	9.705	9.712	9.675	9.729	10.086		9.771	9.807	10.144	10.262	9.990	10.204	10.288
	MP2=FULL	6.175	9.657	9.736	9.590	9.675	9.709	9.715	9.679	9.735	10.097		9.771	9.812	10.150	10.271	9.995	10.211	10.297	10.154
	ROMP2	6.201		9.730	9.604	9.670	9.701	9.707	9.674	9.726	10.077		9.767	9.804	10.134		9.989
	MP3					9.671		9.665					9.768	9.809	10.186
	MP3=FULL					9.670		9.709					9.763	9.810	10.183
	MP4		9.682			9.664				9.719			9.760	9.792	10.201		10.005	10.270
	MP4=FULL		9.683			9.663				9.720				9.794	10.201		10.007	10.271
	B2PLYP	7.049	10.179	10.150	10.127	10.103	10.114	10.136	10.119	10.140	10.251		10.142	10.128	10.288		10.250	10.322
	B2PLYP=FULL	7.048	10.180	10.151	10.127	10.104	10.115	10.137	10.121	10.141	10.255		10.142	10.129	10.289		10.251	10.323
Configuration interaction	CID		9.663	9.661	9.606	9.606			9.596						10.052
Configuration interaction	CISD			9.652	9.597	9.594			9.589						10.041
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		9.670	57.364	9.615	9.637	9.667	9.675	9.634	9.685	10.086		9.728	9.766	10.136		9.958	10.194
	QCISD(T)					9.648			9.650				9.744	9.776	10.183		9.989	10.251
	QCISD(T)=FULL					9.648		9.690						9.777	10.183	10.315	9.991	10.253	10.338
	QCISD(TQ)					9.648		9.690						9.777	10.183	10.314	9.992	10.253	10.337
	QCISD(TQ)=FULL					9.648		9.690						9.778	10.183	10.315	9.994	10.254
Coupled Cluster	CCD		9.680	9.703	9.624	9.649	9.680	9.686	9.641	9.694	10.097		9.739	9.777	10.146		9.966	10.204
	CCSD					9.636	9.667	9.674	9.633		10.086		9.728	9.766	10.136	10.252	9.958	10.194	10.272
	CCSD=FULL					9.636					10.090		9.724	9.767	10.136	10.252	9.959	10.194	10.272
	CCSD(T)					9.648	9.681	9.690	9.649			10.180	9.743	9.775	10.183	10.313	9.989	10.252	10.336
	CCSD(T)=FULL					9.648							9.740	9.777	10.183	10.315	9.990	10.253	10.338
		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	cc-pV(T+d)Z	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	9.276	9.144	9.204	9.092	9.377	9.290			9.155
density functional	B3LYP	10.461	10.382	10.388	10.324	10.513	10.467			10.443
density functional	PBEPBE									10.347
Moller Plesset perturbation	MP2	9.532	9.696	9.510	9.685	9.609	9.582			10.142

	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 HS (Mercapto radical)