CCCBDB Ionization Energy page 2

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composite	G2	9.690
	G3	9.714
	G3B3	9.613
	G3MP2	9.722
	G4	9.641
	CBS-Q	9.755

		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	8.889	10.521	10.521	10.844	9.718	9.718	9.781	9.600	9.600	9.370		9.629	9.544	9.443	9.449	9.630	9.471	9.463	9.466
hartree fock	ROHF		10.318	10.318	10.647	9.496	9.496	9.563	9.384	9.384			9.418	9.327	9.217	9.222	9.411	9.246	9.236
density functional	LSDA	8.564	10.191	10.191	10.573	10.000	10.000	10.235	10.001	10.001	9.797		10.079	9.840	9.940		10.134	10.018
	BLYP	8.251	9.734	9.734	10.106	9.540	9.540	9.827	9.553	9.553	9.338		9.683	9.384	9.519		9.737	9.628
	B1B95	8.473	9.868	9.868	10.133	9.456	9.456	9.618	9.402	9.402	9.214		9.681	9.305	9.319		9.510	9.381
	B3LYP	8.743	10.195	10.195	10.558	9.886	9.886	10.106	9.862	9.862	9.652		9.958	9.729	9.794	9.839	10.001	9.874	9.871
	B3LYPultrafine		10.195			9.886	9.886	10.106	9.862				9.958	9.729	9.794		10.001	9.874
	B3PW91	8.742	10.263	10.263	10.522	9.825	9.825	9.982	9.784	9.784	9.584		9.836	9.684	9.686		9.876	9.746
	mPW1PW91	8.791	10.304	10.304	10.556	9.831	9.831	9.991	9.782	9.782	9.585		9.847	9.690	9.686		9.885	9.754
	M06-2X	8.798	10.499	10.499	10.717	9.868	9.868	10.020	9.869	9.869	9.604		9.900	9.705	9.776		9.895	9.824
	PBEPBE	8.237	9.819	9.819	10.097	9.502	9.502	9.741	9.496	9.496	9.301		9.611	9.361	9.456		9.654	9.557
	PBEPBEultrafine		9.820			9.502	9.502	9.741	9.496				9.611	9.361	9.456		9.654	9.557
	PBE1PBE	8.671	10.225	10.225	10.488	9.761	9.761	9.926	9.715	9.715	9.522		9.793	9.619	9.635		9.822	9.704
	HSEh1PBE	8.664	10.207	10.207	10.479	9.756	9.756	9.922	9.713	9.713	9.514		9.793	9.610	9.633		9.817	9.701
	TPSSh	8.556	10.180	10.180	10.374	9.705	9.705	9.871	9.675	9.675	9.471		9.753	9.570	9.595	9.636	9.771	9.667	9.669
	wB97X-D	8.827	10.302	10.302	10.581	9.851	9.851	9.990	9.786	9.786	9.580		9.797	9.703	9.621	9.654	9.864	9.671	9.684
	B97D3	8.459	9.989	9.989	10.179	9.550	9.550	9.746	9.532	9.532	9.324	9.538	9.616	9.417	9.454	9.506	9.649	9.539	9.545
		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	5.642	8.435	8.435	8.886	8.771	8.771	8.968	8.657	8.657	8.621		8.786	8.553	8.732	8.665	8.952	8.861	8.762
	MP2=FULL	5.639	8.434	8.434	8.884	8.753	8.753	8.952	8.644	8.644	8.524		8.781	8.545	8.131	6.077	8.939	0.661	7.148
	ROMP2	5.858	8.749	8.749		8.986	8.986	9.186	8.870	8.870	8.909		8.997	8.764	9.059		9.177
	MP3							8.705					9.492	9.263	9.539
	MP3=FULL		9.908	9.908	10.346			9.514	9.402	9.402	9.365		9.495	9.268	9.478		9.612	9.592
	MP4									8.658			8.776	8.582	8.884		9.037	9.051
	MP4=FULL					8.770				8.649				8.576	8.830		9.028
	B2PLYP	7.312	9.617	9.617	9.982	9.488	9.488	9.703	9.433	9.433	9.305		9.544	9.310	9.448		9.633	9.555
	B2PLYP=FULL	7.311	9.616	9.616	9.981	9.482	9.482	9.698	9.430	9.430	9.297		9.543	9.308	9.432		9.630	9.538
Configuration interaction	CID		9.723	9.723	10.124	9.438			9.343
Configuration interaction	CISD		9.738	9.738	10.137	9.381			9.336
		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		9.644	9.644	10.028	9.455	9.455	9.632	9.328	9.314	9.331		9.445	9.222	9.463		9.604	9.596
	QCISD(T)					9.270			9.177				9.313	9.074	9.354		9.490	9.514
	QCISD(T)=FULL					9.289		9.492						9.065	9.295		9.479	9.450
	QCISD(TQ)					9.386		9.581						9.146	9.473
	QCISD(TQ)=FULL					9.365
Coupled Cluster	CCD		9.553	9.553	9.977	9.297			9.188	9.188	9.275		9.130		9.420		9.379	9.541
	CCSD					9.471					9.331		9.439	9.224	9.471	9.578	9.545	9.602	9.636
	CCSD=FULL					9.444					9.299		9.428	9.212	9.410	9.563	9.473	9.537	9.620
	CCSD(T)					9.312	9.312		9.179				8.921	9.076	9.086		9.488	9.354
	CCSD(T)=FULL					9.292							9.308	9.067	9.233	9.349	9.478
		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	11.213	9.965	11.078	9.876	10.912	10.907			9.460
density functional	B3LYP	11.041	10.280	10.933	10.227	10.717	10.699			9.841
	PBEPBE									9.511
	wB97X-D	10.902	10.091	10.798	10.035	10.627	10.612
Moller Plesset perturbation	MP2	9.045	9.003	9.038	9.017	8.844	8.841			8.740

	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 NO2 (Nitrogen dioxide)

Calculated Ionization Energy for NO₂ (Nitrogen dioxide)