CCCBDB Ionization Energy page 2

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composite	G2	10.972
	G3	10.953
	G3B3	10.996
	G4	11.013
	CBS-Q	10.931

		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	5.596	8.446	8.446	8.619	8.933	8.933	8.956	8.898	8.898	8.939		8.888	8.873	8.943	8.962	8.954	8.968	8.968	8.964
density functional	LSDA	9.947	11.631	11.631	11.832	11.869	11.869	11.977	11.944	11.944	11.829		11.958	11.779	11.940		11.945	11.978
	BLYP	9.064	10.655	10.655	10.887	10.909	10.909	11.060	10.975	10.975	10.874		11.038	10.814	10.996		11.029	11.056
	B1B95	9.016	10.692	10.692	10.819	10.885	10.885	10.959	10.891	10.891	10.848		10.911	10.807	10.895		10.934
	B3LYP	9.134	10.778	10.778	10.985	11.035	11.035	11.146	11.078	11.078	10.998		11.116	10.947	11.093	11.125	11.118	11.138	11.139
	B3LYPultrafine		10.778			11.035	11.035	11.146	11.078				11.116	10.947	11.093		11.118	11.138
	B3PW91	9.179	10.872	10.872	10.993	11.047	11.047	11.113	11.063	11.063	10.999		11.068	10.970	11.058		11.083	11.088
	mPW1PW91	9.079	10.798	10.798	10.909	10.971	10.971	11.040	10.980	10.980	10.925		10.996	10.897	10.982		11.014	11.017
	M06-2X	8.700	10.532	10.532	10.826	10.913	10.913	10.989	10.950	10.950	10.888		10.939	10.831	10.980		10.970	11.010
	PBEPBE	9.232	10.856	10.856	11.014	11.038	11.038	11.152	11.076	11.076	10.997		11.125	10.958	11.091		11.124	11.143
	PBEPBEultrafine		10.856			11.038	11.038	11.152	11.076				11.125	10.958	11.091		11.124	11.143
	PBE1PBE	9.023	10.758	10.758	10.884	10.945	10.945	11.018	10.955	10.955	10.904		10.978	10.873	10.965		10.993	11.001
	HSEh1PBE	9.014	10.762	10.762	10.883	10.943	10.943	11.016	10.958	10.958	10.900		10.982	10.866	10.968		10.988	11.003
	TPSSh	9.090	10.756	10.756	10.866	10.903	10.903	10.972	10.916	10.916	10.843		10.941	10.826	10.918	10.946	10.938	10.955	10.960
	wB97X-D	8.901	10.803	10.803	10.879	10.967	10.967	11.026	10.960	10.960	10.909		10.949	10.604	10.930	10.961	10.990	10.960	10.975
	B97D3	9.148	10.767	10.767	10.877	10.901	10.901	10.993	10.923	10.923	10.843	10.980	10.965	10.824	10.919	10.958	10.962	10.966	10.976
		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	7.856	9.953	9.953	10.731	10.993			11.107	11.095	11.514		11.152		11.555	11.710	11.375	11.661	11.757
	MP2=FULL	7.856	9.955	9.955	10.733				11.177	11.177	11.533		11.176		11.591	11.738	11.417	11.704	11.783
	ROMP2	7.003
	MP3					10.744		10.613					10.722	10.663	11.055
	MP3=FULL		9.747	9.747	10.413	10.758	10.758	10.843	10.745	10.745	11.014		10.730	10.675	11.060		10.967	11.158
	MP4		9.941			11.009								10.923	11.290			11.430
	MP4=FULL		9.943			11.005								10.923	11.373		11.139	11.490
	B2PLYP	8.531	10.460	10.460	10.935	11.000	11.000	11.108	11.024	11.024	11.038		11.054	10.914	11.120		11.119	11.187
	B2PLYP=FULL	8.531	10.461	10.461	10.935	11.002	11.002	11.110	11.027	11.027	11.042		11.057	10.916	11.126		11.121	11.193
	B2PLYP=FULLultrafine		10.461	10.461			11.002	11.110	11.027	11.027	11.042		11.057				11.121
Configuration interaction	CID		9.459	9.459	10.108	10.350			10.345
Configuration interaction	CISD		9.440	9.440	9.941	10.229			10.225
		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		9.499	9.499	10.015	10.353	10.353	10.436	10.358	10.358	10.609			10.279	10.658		10.528	10.752
	QCISD(T)					10.479			10.497				10.562	10.402	10.817		10.681	10.927
	QCISD(T)=FULL					10.487		10.581						10.408	10.838	10.983	10.687	10.948	11.024
	QCISD(TQ)					10.429		10.521						10.354		10.902	10.632
	QCISD(TQ)=FULL					10.437		10.530						10.360	10.781		10.638
Coupled Cluster	CCD		9.593	9.593	10.304	10.638	10.638	10.753	10.662	10.662	10.918		10.651	10.553	10.973		10.867	11.070
	CCSD										10.601		10.327	10.266	10.648	10.782	10.485	10.743
	CCSD=FULL					10.348					10.616		10.344		10.673	10.808		10.770	10.843
	CCSD(T)					10.481	10.481	10.574	10.495	10.496	10.750			10.404	10.805	10.962	10.595	10.918	11.004
	CCSD(T)=FULL					10.489								10.410	10.839	10.988	10.689	10.952	11.029
		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	8.374	8.730	8.382	8.824	8.469	8.467			8.960
density functional	B3LYP	10.885	10.885	10.865	10.929	11.022	11.005			11.123
	PBEPBE									11.123
	wB97X-D	10.755	10.797	10.738	10.839	10.819	10.807
Moller Plesset perturbation	MP2	10.760	11.235	10.735	11.097	10.758	10.760

	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 N3 (azide radical)

Calculated Ionization Energy for N₃ (azide radical)