CCCBDB Ionization Energy page 2

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composite	G2	9.442
	G3	9.437
	G3B3	9.411
	G4	9.406
	CBS-Q	9.442

		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-pCVTZ	daug-cc-pVTZ
hartree fock	HF	5.942	8.606	8.400	8.528	8.338	8.327	8.331	8.322	8.313	8.249		8.280	8.281	8.242	8.239	8.283	8.248	8.242	8.227	8.247
density functional	LSDA					9.784	9.783	9.841	9.861	9.864	9.745			9.746	9.831		9.841	9.842		9.787
	BLYP	6.769	9.222	9.063	9.199	9.058	9.056	9.142	9.162	9.165	9.011		9.135	9.018	9.109		9.143	9.133		9.053
	B1B95	7.073		9.281	9.402	9.245	9.245	9.277	9.280	9.281	9.192		9.256	9.204	9.235		9.256	9.248		9.195
	B3LYP	7.037	9.502	9.325	9.461	9.306	9.302	9.360	9.372	9.373	9.251		9.348	9.263	9.320	9.324	9.350	9.336	9.330	9.278
	B3LYPultrafine		9.501			9.305	9.301	9.359	9.371				9.347	9.262	9.319		9.349	9.335		9.278
	B3PW91	7.089	9.553	9.363	9.482	9.320	9.317	9.347	9.351	9.353	9.261		9.329	9.286	9.300		9.328	9.310		9.259
	mPW1PW91	7.063	9.537	9.341	9.465	9.298	9.293	9.325	9.332	9.332	9.234		9.302	9.263	9.272		9.304	9.284		9.231
	M06-2X	7.160	9.622		9.594	9.427	9.417	9.451	9.450	9.445	9.363	9.408	9.430	9.364	9.408		9.406	9.417		9.365
	PBEPBE	6.876	9.372	9.197	9.326	9.177	9.173	9.235	9.248	9.249	9.123		9.217	9.138	9.190		9.223	9.211		9.136
	PBEPBEultrafine		9.371			9.176	9.172	9.233	9.247				9.216	9.137	9.189		9.222	9.210		9.136
	PBE1PBE	6.991		9.309	9.440	9.272	9.272	9.299	9.304	9.303	9.206		9.273	9.230	9.244		9.274	9.256		9.203
	HSEh1PBE	6.986	9.497	9.302	9.431	9.263	9.258	9.292	9.298	9.297	9.199		9.269	9.223	9.239		9.270	9.251		9.197
	TPSSh	7.032	9.481	9.291	9.419	9.251	9.245	9.278	9.291	9.288	9.185		9.256	9.208	9.226	9.225	9.249	9.239	9.232	9.190
	wB97X-D	7.132	9.602	9.413	9.515	9.356	9.355	9.382	9.378	9.382	9.303		9.361	9.338	9.330	9.334	9.374	9.338	9.339	9.287
	B97D3											9.159									9.162
		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-pCVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	5.984	9.006	8.981	8.972	8.968	9.033	9.064	9.003	9.096	9.261		9.108	9.098	9.362	9.456	9.277	9.427	9.484	9.323
	MP2=FULL	5.980	9.009	8.984	8.973	8.970	9.035	9.066	9.006	9.099	9.269		9.108	9.101	9.363	9.463	9.279	9.428	9.491	8.472
	MP3					8.936		8.948					9.069	9.063	9.328					9.297
	MP3=FULL		9.004	8.957	8.973	8.933	9.003	9.030	8.955	9.052	9.240		9.064	9.062	9.321		9.239	9.384		8.389
	MP4		9.001			8.937				9.066			9.077	9.057	9.356		9.257	9.427		9.324
	MP4=FULL		9.001			8.935				9.065				9.056	9.353		9.255	9.425		8.417
	B2PLYP	6.654	9.302	9.168	9.262	9.149	9.166	9.212	9.198	9.226	9.202		9.214	9.158	9.275		9.274	9.307		9.241
	B2PLYP=FULL	6.653	9.302	9.168	9.262	9.149	9.166	9.212	9.199	9.227	9.204		9.214	9.159	9.275		9.275	9.308		9.001
	B2PLYP=FULLultrafine					9.149														9.001
Configuration interaction	CID		8.949	8.862	8.906	8.818			8.829											9.049
Configuration interaction	CISD		8.928	8.848	8.885	8.803			8.819											9.033
		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-pCVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		8.969	8.922	8.934	8.892	8.959	8.987	8.917	9.008	9.174		9.019	9.010	9.255		9.174	9.311		9.222
	QCISD(T)					8.903			8.936				9.041	9.022	9.307		9.214	9.375		9.275
	QCISD(T)=FULL					8.901		9.004						9.022	9.304	9.405	9.213	9.373		8.368
	QCISD(TQ)					8.901		9.004						9.022
	QCISD(TQ)=FULL					8.899								9.021
Coupled Cluster	CCD		9.005	8.951	8.971	8.921	8.988	9.014	8.941	9.033	9.211		9.046	9.040	9.290		9.205	9.348		9.259
	CCSD					8.893					9.177		9.021	9.013	9.258	9.341	9.177	9.315		9.226
	CCSD=FULL					8.891					9.177		9.017	9.012	9.254		9.175	9.310		8.322
	CCSD(T)					8.904	8.975		8.936				9.043	9.024	9.310	9.409	9.216	9.378	9.434	9.277
	CCSD(T)=FULL					8.902							9.039	9.023	9.305	9.407	9.214	9.375		8.371
		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-pCVTZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	8.498	8.279	8.483	8.275	8.585	8.548			8.230
density functional	B3LYP	9.424	9.247	9.426	9.268	9.465	9.463			9.305
	PBEPBE									9.176
	wB97X-D	9.444	9.265	9.437	9.275	9.534	9.563
Moller Plesset perturbation	MP2	8.914	8.968	8.947	9.014	8.962	8.966			9.354

	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 CH3SH (Methanethiol)

Calculated Ionization Energy for CH₃SH (Methanethiol)