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	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	daug-cc-pVTZ
hartree fock	HF	13.961	15.545	15.545	15.721	15.714	15.714	15.736	15.737	15.737	15.658		15.742	15.635	15.688	15.689	15.716	15.705	15.697	15.688			15.702
density functional	LSDA	14.616	15.698	15.698	15.916	16.007	16.007	16.122	16.100	16.100	15.968		16.132	15.899	16.093		16.097	16.137		16.093
	BLYP	13.863	14.855	14.855	15.095	15.183	15.183	15.333	15.259	15.259	15.151		15.337	15.069	15.281					15.281
	B1B95	14.375	15.435	15.435	15.595	15.654	15.654	15.730	15.692	15.692	15.611		15.725	15.561	15.675		15.709	15.712
	B3LYP	14.336	15.428	15.428	15.641	15.714	15.714	15.823	15.779	15.779	15.677		15.832	15.610	15.783	15.804	15.802	15.831	15.826	15.784
	B3LYPultrafine					15.714							15.832	15.610	15.784		15.802	15.831
	B3PW91	14.395	15.505	15.505	15.642	15.700	15.700	15.770	15.746	15.746	15.655		15.769	15.611	15.728					15.728
	mPW1PW91	14.415	15.543	15.543	15.674	15.724	15.724	15.797	15.767	15.767	15.680		15.801	15.638	15.752		15.776	15.787		15.730
	M06-2X	14.627	15.795	15.795	15.987	16.033	16.032	16.108	16.102	16.102	15.992	16.129	16.090	15.936	16.087		16.090	16.118
	PBEPBE	14.003	14.998	14.998	15.178	15.246	15.246	15.366	15.303	15.303	15.216		15.367	15.150	15.314		15.348	15.371		15.314
	PBEPBEultrafine					15.246							15.367	15.150	15.314		15.348	15.371
	PBE1PBE	14.345	15.474	15.474	15.624	15.671	15.671	15.748	15.714	15.714	15.633		15.752	15.585	15.705		15.729	15.742
	HSEh1PBE	14.327	15.604	15.469	15.613	15.661	15.661	15.886	15.709	15.709	15.621		15.747	15.571	15.848		15.716	15.738
	TPSSh		15.275	15.275	15.395	15.452	15.452	15.525	15.503		15.406		15.543	15.366	15.496		15.501	15.534
	wB97X-D			15.680		15.848		15.911		15.877			15.890	16.060	15.832			15.862
	B97D3		15.096			15.268		15.368		15.321		15.379	15.380		15.325			15.374					15.372
		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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	12.606	14.222	14.222	14.505	14.964	14.964	15.058	15.010	15.010	15.146		15.039	14.867	15.224	15.336	15.121	15.308	15.375	15.224	14.881	15.233
	MP2=FULL	12.605	14.222	14.222	14.505	14.970	14.970	15.065	15.021	15.021	15.160		15.049	14.872	15.247	15.364	15.126	15.333	15.403	15.247	14.887	15.258
	MP3					15.619		15.768					15.675	15.521	15.872
	MP3=FULL					15.625		15.687					15.685	15.526	15.893
	MP4		14.069			14.878				14.906			14.935	14.781	15.148		15.043	15.236
	MP4=FULL		14.068			14.884				14.916				14.785	15.171		15.047	15.263
	B2PLYP	13.598	14.892	14.892	15.128	15.335	15.335	15.439	15.388	15.388	15.367		15.438	15.234	15.457		15.445	15.518
	B2PLYP=FULL	13.598	14.892	14.892	15.128	15.337	15.337	15.441	15.391	15.391	15.371		15.440	15.236	15.463		15.447	15.525
	B2PLYP=FULLultrafine					15.337								8.175	8.249
Configuration interaction	CID		14.816	14.816	15.060	15.483			15.531
Configuration interaction	CISD		14.705	14.705	14.954	15.389			15.438
		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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		14.186	14.399	14.630	14.820	15.217	15.284	14.769	15.266	15.417		15.288	15.108	15.444		15.323	15.574		15.498
	QCISD(T)					15.099							15.163	14.998	15.377		15.249	15.461
	QCISD(T)=FULL					15.104		15.189						15.003	15.398	15.514	15.254	15.484	15.548		15.023	15.409
Coupled Cluster	CCD		14.603	14.603	14.833	14.943	15.368	15.439	14.884	15.434	15.586		15.450	15.288	15.667		15.497	15.738
	CCSD					14.856							15.340	15.151	15.551	15.660	15.379	15.625	15.690
	CCSD=FULL					15.256							15.352	15.157	15.571	15.688	15.386	15.650	15.718
	CCSD(T)					15.124							15.189	15.023	15.404	15.518	15.274	15.488	15.551	15.404
	CCSD(T)=FULL					15.129							15.198	15.028	15.425	15.541	15.279	15.511	15.575
		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	cc-pCVDZ	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	15.564	15.554	15.516	15.626	15.523	15.520			15.702
density functional	B3LYP	15.523	15.585	15.520	15.656	15.519	15.499			15.813
density functional	PBEPBE									15.347
Moller Plesset perturbation	MP2	14.357	14.848	14.445	14.939	14.331	14.336			15.254

	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 N2 (Nitrogen diatomic)

Calculated Ionization Energy for N₂ (Nitrogen diatomic)