CCCBDB Ionization Energy page 2

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composite	G2	9.604
	G3	9.597
	G3B3	9.600
	G4	9.613
	CBS-Q	9.582

		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	aug-cc-pV(T+d)Z	cc-pCVTZ	daug-cc-pVTZ
hartree fock	HF	7.904		9.589	10.197	9.680	9.680	9.676	9.786	9.786	9.364		9.660	9.538	9.365	9.316	9.380	9.366	9.320	9.295	9.050	9.037	9.053
hartree fock	ROHF																			9.699
density functional	LSDA	6.206	-0.307	10.201	10.283	10.154	10.155	10.173	10.175	10.175	9.979			9.991	10.014		10.019			9.620
	BLYP	5.802	9.405	9.310	9.411	9.290	9.290	9.341	9.356	9.355	9.142		9.256	9.128	9.180			9.212		8.588
	B1B95	7.021	9.374	9.760	10.061	9.718	9.718	9.723	9.732	9.655	9.446		9.560	9.562			9.553			9.511	9.529	9.519
	B3LYP	6.716		9.701		9.665	9.665	9.693	9.699	9.699	9.498		9.604	9.504	9.518	9.553	9.548	9.541	9.544			9.542
	B3LYPultrafine					9.664	9.664	9.692	9.699				9.603	9.504	9.518		9.548	9.540
	B3PW91	6.872		9.824		9.751	9.751	9.747	9.739	9.738	9.558		9.655	9.613	9.558					9.337
	mPW1PW91	7.136	10.117	9.831	9.994	9.759	9.759	9.759	9.753	9.752	9.559		9.660	9.618	9.557		9.597	9.569		9.371
	M06-2X	7.562	10.538		10.381						9.798		9.909	9.791	9.806		9.728	9.812		9.758
	PBEPBE	6.058	9.647	9.548	9.633	9.507	9.507	9.530	9.536	9.535	9.330		9.433	9.352	9.343		9.376	9.368		9.358	9.383	9.348
	PBEPBEultrafine		9.647			9.506	9.506	9.529	9.535				9.433	9.351	9.343		9.375	9.368		8.895
	PBE1PBE		9.804	9.804	9.976	9.743	9.742	9.743	9.738	9.738	9.540		9.640	9.590	9.536		9.573	9.550		9.365
	HSEh1PBE		10.043	9.788	9.954	9.723	9.723	9.725	9.723	9.723	9.526		9.627	9.573	9.525		9.561	9.539		9.327
	TPSSh		9.849		9.809	9.287	9.646	9.645	9.652				9.554	9.503	9.442		9.479	9.453		9.200
	wB97X-D			9.984		9.888		9.888		9.901				11.650	9.624			9.633
	B97D3		9.581			9.418		9.443		9.453		9.341	9.362		9.285			9.306
		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	aug-cc-pV(T+d)Z	cc-pCVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	5.786	9.823	9.236	9.816	9.241	9.241	9.260	9.258	9.258	9.467		9.228	9.213	9.485	9.774	9.446	9.570	9.648	9.499		9.504
	MP2=FULL	5.774	9.827	9.232	9.818	9.237	9.237	9.255	9.256	9.256	9.468		9.221	9.211	9.474	9.606	9.440	9.560	9.644	9.489		9.512
	ROMP2																			8.862
	MP3					9.334		9.189					9.305	9.299	9.557					9.483
	MP3=FULL					9.330		9.337					9.296	9.295	9.541					9.482
	MP4		9.616			9.160				9.176			9.139	9.119	9.432		9.358	9.527		9.120
	MP4=FULL		9.614			9.154				9.171				9.114	9.418		9.351	9.514		9.122
	B2PLYP	5.936	9.481	9.429	9.481	9.395	9.395	9.420	9.420	9.420	9.392		9.349	9.286	9.403		9.395	9.448		9.057
	B2PLYP=FULL	5.932	9.481	9.429	9.481	9.394	9.394	9.420	9.420	9.420	9.394		9.347	9.286	9.401		9.394	9.448		9.063
Configuration interaction	CID		10.284	9.413	10.033	9.394			9.506											9.559
Configuration interaction	CISD		10.019	9.380	9.752	9.343			9.445											9.516
		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	aug-cc-pV(T+d)Z	cc-pCVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD			9.267		9.231	9.231	9.245	9.247	9.247	9.461		9.203	9.185	9.475		9.352	9.544		9.486
	QCISD(T)					9.107							9.075	9.058	9.374		9.260	9.462		9.135
	QCISD(T)=FULL					9.105		9.123						9.057	9.368	9.517	9.256	9.459	9.551
	QCISD(TQ)					9.088		9.106						9.045	9.362		9.246
	QCISD(TQ)=FULL					9.086								9.045
Coupled Cluster	CCD		10.224	9.396	9.982	9.380	9.380	9.390	9.390	9.390	9.623		9.397	9.334	9.663		9.511	9.714		9.613	9.678	9.611
	CCSD					9.265					9.485		9.237	9.220	9.507	9.625	9.387	9.569	9.652	9.464
	CCSD=FULL					9.264					9.487		9.232	9.219	9.520	9.622	9.383	9.568		9.480
	CCSD(T)					9.136							9.106	9.087	9.399	9.543	9.290	9.487	9.577	9.411	9.501	9.416
	CCSD(T)=FULL					9.134							9.098	9.086	9.391	9.539	9.285	9.481	9.573	9.403	9.495	9.423
		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	aug-cc-pV(T+d)Z	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	10.128	9.690	10.157	9.636	6.958				9.280
density functional	B3LYP	9.924	9.589	10.020	9.537	9.998
density functional	PBEPBE									9.342
Moller Plesset perturbation	MP2	9.834	9.285	9.818	9.267	9.864	9.744			9.494

	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 S3 (Sulfur trimer)

Calculated Ionization Energy for S₃ (Sulfur trimer)