CCCBDB Ionization Energy page 2

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		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	9.309	13.713	13.713	13.794	13.675	13.675	13.901	13.732	13.732	13.556	13.837	13.866	13.747	13.826	13.805	13.830	13.820	13.800	13.813
density functional	LSDA	10.321	14.573	14.573	15.142	14.750	14.750	15.249	15.101	15.101	14.784		15.218	14.923	15.187		15.237	15.223
	BLYP	9.458	13.594	13.594	14.148	13.785	13.785	14.352	14.135	14.135	13.811	14.346	14.300	13.964	14.244		14.337	14.316
	B1B95	10.534	14.742	14.742	15.262	14.754	14.870	15.288	15.148	15.148	14.844		15.107	15.058	15.054		15.125	15.076
	B3LYP	10.397	14.563	14.563	15.050	14.701	14.701	15.174	14.994	14.994	14.688	15.135	15.128		15.074	15.098	15.140	15.117	15.106
	B3LYPultrafine		14.561			14.701	14.687	15.162	14.980		14.683	15.135	15.128	14.873	15.074		15.140	15.117
	B3PW91	10.497	14.643	14.643	15.102	14.740	14.740	15.143	15.004	15.004	14.709	15.101	15.093	14.912	15.050
	mPW1PW91	10.581	14.683	14.733	15.174	14.765	14.765	15.167	15.019	15.062	14.767		15.150	14.941	15.057		15.178	15.122
	M06-2X	10.878	15.248	15.248	15.420	15.217	15.217	15.564	15.437	15.437	15.192		15.586	15.335	15.599		15.511	15.607
	PBEPBE	9.619	13.775	13.775	14.295	13.914	13.914	14.421	14.224	14.224	13.927		14.368	14.095	14.317		14.413	14.379
	PBEPBEultrafine		13.775			13.914	13.914	14.422	14.225		13.928	14.406	14.367	14.096	14.317		14.414	14.379
	PBE1PBE	10.497	14.667	14.667	15.116	14.750	14.750	15.153	15.001	15.001	14.711		15.108	14.928	15.051		15.122	15.079
	HSEh1PBE	10.477	14.655	14.655	15.102	14.738	14.738		14.992	14.992	14.702		15.105	14.911	15.043		15.110	15.070
	TPSSh					14.340		14.762			14.328				14.672
	wB97X-D			14.796		14.912		15.305		15.156			15.207	15.305	15.160			15.167
	B97D3		13.967			14.036		14.492		14.326		14.471	14.429		14.386			14.433
		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	9.181	14.476	14.476	14.824	15.110	15.110	15.496	15.193	15.193	15.249	15.709	15.429	15.115	15.627	15.768	15.517	15.729	15.808
	MP2=FULL	9.181	14.481	14.481	14.828	15.126	15.127	15.510	15.209	15.209	15.229	15.733	15.442	15.126	15.658	15.806	15.531	15.772	15.848
	MP3					14.929		15.265				15.426	15.164	14.926	15.361
	MP3=FULL					14.944		15.277
	MP4=FULL		14.340			14.902				14.993		15.528		14.895	15.445		15.315	15.572
	B2PLYP					14.904
Configuration interaction	CID		14.321	14.321	14.599	14.720			14.765			15.120		14.729	15.071
Configuration interaction	CISD		14.302	14.302	14.571	14.699			14.755			15.114		14.713	15.064
		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		14.352	14.352	14.675	14.855	14.855	15.220	14.934	14.934	14.989	15.387	15.126	14.871	15.313		15.224	15.398
Quadratic configuration interaction	QCISD(T)					14.862			14.953			15.447	15.157	14.869	15.361		15.256	15.464
Coupled Cluster	CCD		14.404	14.404	14.736	14.917	14.917	15.261	14.975	14.975	15.033	15.421	15.168	14.923	15.356		15.262	15.435
	CCSD					14.881	14.881	15.237	14.953	14.953	15.007	15.402	15.145	14.894	15.331	15.455	15.239	15.413
	CCSD=FULL					14.895					14.984	15.422	15.156	14.904	15.358	15.490	15.251	15.452
	CCSD(T)					14.872	14.872	15.245	14.962	14.962	15.028	15.454	15.164	14.881	15.369	15.513	15.262		15.551
	CCSD(T)=FULL					14.886						15.474	15.175	14.891	15.396	15.548	15.276	15.507
		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	13.761	13.867	13.736	13.862	13.690	13.683			13.827
density functional	B3LYP	15.302	14.997	15.288	15.035	15.338	15.321			15.101
density functional	PBEPBE									14.351
Moller Plesset perturbation	MP2	14.827	15.360	15.885	15.408	14.842	15.853			15.651

	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 BF3 (Borane, trifluoro-)

Calculated Ionization Energy for BF₃ (Borane, trifluoro-)