CCCBDB Ionization Energy page 2

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composite	G3	11.053
	G4	11.094
	CBS-Q	11.101

		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	7.767	8.901	8.901	9.061	9.438	9.399	9.483	9.425	9.415	9.467	9.555	9.440	9.374	9.486	9.517	9.536	9.534	9.534	11.747
hartree fock	ROHF		9.069	9.069		9.578	9.540	9.659	9.564					9.511	9.617
density functional	LSDA	9.894	11.036	11.036	11.273	11.627	11.616	11.800	11.695	11.693	11.666			11.548	11.802		11.872
	BLYP	9.527	10.482	10.482	10.696	11.008	10.995	11.201	11.057	11.057	11.032	11.289	11.161	10.915	11.170		11.252	11.280
	B1B95	9.417	10.360	10.360	10.547	10.898	10.898	11.015	10.916	10.912	10.921	11.091	10.975	10.825	10.997		11.071	11.074
	B3LYP	9.581	10.559	10.559	10.763	11.098	11.077	11.247	11.133	11.130	11.121	11.333	11.212	11.011	11.232	11.286	11.298	11.320	11.323
	B3LYPultrafine		10.559			11.098	11.077	11.247	11.134		11.121	11.333	11.212	11.011	11.232		11.298	11.321
	B3PW91	9.543	10.508	10.508	10.678	11.008	10.987	11.122	11.035	11.031	11.041	11.209	11.085	10.941	11.120		11.180	11.191
	mPW1PW91	9.474	10.450	10.450	10.610	10.944	10.918	11.055	10.963	10.959	10.976	11.140	11.015	10.878	11.048		11.115	11.123
	M06-2X	9.290	10.371	12.142	10.544	10.894	10.846	10.984	10.929	10.913	10.904		10.973	10.807	11.014		11.044	11.078
	PBEPBE	9.536	10.520	10.520	10.705	11.016	10.998	11.178	11.048	11.049	11.051	11.268	11.137	10.941	11.158		11.240	11.259
	PBEPBEultrafine		10.520			11.016	10.999	11.178	11.049		11.051	11.268	11.137	10.941	11.158		11.240	11.259
	PBE1PBE	9.407	10.412	10.412	10.580	10.916	10.916	11.029	10.933	10.930	10.950	11.115	10.992	10.847	11.025		11.090	11.102
	HSEh1PBE	9.404	10.407	10.407	10.573	10.910	10.885	11.024	10.930	10.926	10.942	11.111	10.990	10.838	11.022		11.083	11.098
	TPSSh	9.410	10.349	10.349	10.493	10.799	10.765	10.900	10.830	10.807	10.815	10.982	10.870	10.712	10.898	10.946	10.947	10.973	10.981
	wB97X-D	9.448	10.462	10.462	10.649	10.994	10.973	11.107	11.008	11.001	11.016	11.170	11.038	10.928	11.067	11.111	11.155	11.133	11.140
	B97D3	9.550	10.468	10.468	10.653	10.949	10.930	11.089	10.963	10.962	10.978	11.157	11.028	10.888	11.048	11.104	11.143	11.134	11.145
		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	8.080	9.605	9.605	9.899	10.478	10.561	10.704	10.490	10.624	10.800	11.021	10.679	10.528	10.942	11.079	10.874	11.060	11.128
	MP2=FULL	8.081	9.607	9.607	9.901	10.481	10.565	10.709	10.495	10.628	10.805	11.023	10.683	10.532	10.944	11.085	10.878	11.058	11.133
	MP3					10.473		10.696
	MP3=FULL					10.475		10.700
	MP4		9.642			10.492
	B2PLYP	9.024	10.184	10.184	10.417	10.828	10.836	10.996	10.854	10.892	10.943	11.156	10.966	10.786	11.060		11.089	11.158
	B2PLYP=FULL	9.024	10.184	10.184	10.417	10.829	10.838	10.997	10.855	10.893	10.944	11.157	10.967	10.787	11.060		11.091	11.158
	B2PLYP=FULLultrafine	9.024	10.184	10.184	10.417		10.838	10.997	10.855	10.894	10.944	11.157	10.967				11.091
Configuration interaction	CID					10.389			10.397						10.790
Configuration interaction	CISD					10.382									10.786
		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		9.611	9.593		10.458	10.539	10.680	10.476	10.597				10.514	10.895
Quadratic configuration interaction	QCISD(T)					10.478			10.510					10.545	10.962
Coupled Cluster	CCD		9.611			10.463	10.545	10.678	10.476			10.971		10.517	10.897		10.845
	CCSD					10.456	10.538	10.677	10.473					10.513	10.892
	CCSD(T)					10.478	10.567	10.714	10.509					10.545	10.961
		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	9.078	9.433	9.081	9.428	9.090	9.090			9.506
density functional	BLYP									11.223
	B1B95									11.036
	B3LYP	10.715	11.019	10.736	11.044	10.806	10.801			11.274
	B3LYPultrafine									11.274
	B3PW91									11.151
	mPW1PW91									11.083
	M06-2X									11.034
	PBEPBE									11.204
	PBEPBEultrafine									11.204
	PBE1PBE									11.060
	HSEh1PBE									11.058
	TPSSh									10.934
	wB97X-D	10.630	10.952	10.658	10.976	10.659	10.654			11.103
	B97D3									11.099
Moller Plesset perturbation	MP2	9.918	10.497	9.982	10.543	9.974	9.980			10.977
	MP2=FULL									10.985
	B2PLYP									11.100
	B2PLYP=FULL									11.102
	B2PLYP=FULLultrafine									11.102

	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 NH2 (Amino radical)

Calculated Ionization Energy for NH₂ (Amino radical)