CCCBDB Ionization Energy page 2

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semi-empirical	AM1
	PM3
	PM6
composite	G2	10.641
	G3	10.665
	G3B3	10.659
	G4	10.640
	CBS-Q	10.699

		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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
hartree fock	HF	7.479		9.835		10.001	9.992	10.078	10.025	10.039	9.771		10.018	9.877	10.058	9.859	9.858	10.056	9.883	9.869
density functional	LSDA	8.051		10.390	10.986	10.758	10.763	10.977	10.898	10.916	10.677		10.974		10.790	10.885		11.003	10.947
	BLYP	7.411	9.619	9.645	10.234	10.019	10.022	10.281	10.173	10.187	9.924		10.267		10.037	10.160
	B1B95	8.034		10.048	10.657	10.337	10.337	10.661	10.413	10.430	10.213		10.460		10.375	10.356		10.501	10.407
	B3LYP	7.956	10.083	10.081	10.689	10.406	10.406	10.609	10.525	10.540	10.283		10.590	10.515	10.435	10.480	10.508	10.620	10.542	10.534
	B3LYPultrafine					10.404									10.433	10.478		10.618	10.540
	B3PW91	8.036	10.167	10.150	10.739	10.434	10.434	10.591	10.520	10.536	10.305		10.564		10.477	10.459
	mPW1PW91	8.081	10.197	10.170	10.765	10.440	10.439	10.595	10.522	10.537	10.302		10.564		10.484	10.454		10.601	10.503
	M06-2X		10.398	10.308	11.034	10.645	10.643	10.783	10.729	10.743			10.729		10.688	10.632		10.771	10.675
	PBEPBE	7.547	9.781	9.791	10.369	10.130	10.132	10.350	10.250	10.266	10.027		10.329	10.261	10.159	10.223		10.364	10.297
	PBEPBEultrafine					10.127									10.156	10.220		10.361	10.294
	PBE1PBE	8.006		10.119	10.721	10.396	10.396	10.554	10.478	10.494	10.259		10.524		10.438	10.412		10.558	10.464
	HSEh1PBE	8.001	10.135	10.108	10.706	10.387	10.386		10.473	10.489	10.251		10.524		10.428	10.410		10.553	10.461
	TPSSh										10.182
	wB97X-D			10.182		10.448		10.600		10.519			10.546		10.600	10.433			10.475
	B97D3		9.829			10.156		10.359		10.288		10.316				10.237			10.302
		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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
Moller Plesset perturbation	MP2	7.658	9.501	9.969	10.169	10.296	10.319	10.485	10.275	10.330	10.281		10.428	10.535	10.329	10.491	10.644	10.549	10.600	10.682
	MP2=FULL	7.658	9.498	9.967	10.158	10.298	10.321	10.486	10.305	10.361	10.274		10.416		10.325	10.477	10.631	10.540	10.571	10.662
	MP3					10.414		9.946
	MP4		9.609			10.268				10.296			10.367		10.284	10.468		10.526	10.588
	MP4=FULL		9.606			10.261				10.309					10.280	10.457		10.519	10.564
Configuration interaction	CID		9.814	10.039	10.428	10.314			10.298
Configuration interaction	CISD		9.766	9.959	10.383	10.266			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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
Quadratic configuration interaction	QCISD		9.702	9.790	10.187	10.216	10.238	10.400	10.212	10.258	10.265		10.334		10.236	10.430		10.465	10.527
Quadratic configuration interaction	QCISD(T)					10.215							10.323		10.226	10.422		10.474	10.536
Coupled Cluster	CCD		9.788	10.088	10.421	10.395	10.412	10.552	10.373	10.421	10.377		10.482		10.424	10.554		10.603	10.640
	CCSD					10.273							10.382		10.294	10.463	10.606	10.509	10.556	10.637
	CCSD=FULL					10.268							10.372		10.291	10.450	10.594	10.501	10.532
	CCSD(T)					10.224							10.335		10.238	10.435	10.594	10.482	10.547
	CCSD(T)=FULL					10.218							10.323		10.233	10.422	10.582	10.475	10.524
		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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ

		daug-cc-pVDZ	daug-cc-pVTZ	daug-cc-pVQZ	Sadlej_pVTZ	CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF					10.616		10.605		10.614	10.600
density functional	B3LYP					10.822		10.821		10.799	10.811
Moller Plesset perturbation	MP2					10.285		10.283		10.250	10.230

	Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for HOBr (Hypobromous acid)