CCCBDB Ionization Energy page 2

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composite	G2	9.030
	G3	8.986
	G3B3	8.971
	G4	8.963
	CBS-Q	8.991

		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	5.737	7.164	7.164	7.376	7.489	7.480	7.588	7.515	7.517	7.491		7.559	7.472	7.551	7.582	7.594	7.596	7.598	7.596
density functional	BLYP	6.866	8.040	8.040	8.238	8.418		8.664	8.546	8.561			8.656
	B1B95	7.008	8.201	8.201	8.398	8.573	8.573	8.737	8.645	8.657	8.591		8.721	8.570	8.714		8.761	8.778
	B3LYP	7.051	8.278	8.278	8.483	8.648	8.648	8.851	8.750	8.763	8.662		8.844	8.651	8.826	8.875	8.882	8.903	8.906
	B3LYPultrafine		8.278			8.648	8.648	8.851	8.750				8.844	8.651	8.827		8.882	8.903
	B3PW91	7.069	8.300	8.300	8.481	8.644	8.645	8.809	8.727	8.739	8.659		8.797	8.646	8.787
	mPW1PW91	7.027	8.275	8.275	8.455	8.613	8.611	8.777	8.691	8.702	8.626		8.761	8.617	8.749		8.802	8.815
	M06-2X				8.630	8.808	8.799	8.958		8.898	8.826	9.028	8.965	8.785	8.975		8.967	9.033
	PBEPBE	6.926	8.150	8.150
	PBEPBEultrafine		8.150
	PBE1PBE	6.959	8.238	8.238	8.422	8.582	8.582	8.746	8.656	8.666	8.595		8.732	8.582	8.720		8.773	8.787
	HSEh1PBE	6.956	8.231	8.231	8.415	8.575	8.573	8.743	8.650	8.661	8.586		8.728	8.574	8.715		8.767	8.781
	TPSSh		8.196	8.196	8.349	8.511	8.510	8.678	8.589				8.662	8.508	8.648		8.698	8.716
	B97D3											8.778
		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	6.014	7.846	7.846	8.145	8.507	8.628	8.827	8.598	8.779	8.816		8.848	8.673	9.038	9.159	8.998	9.159	9.210
	MP2=FULL	6.015	7.847	7.847	8.146	8.508	8.630	8.829	8.602	8.782	8.814		8.851	8.675	9.033	9.161	9.000	9.159	9.210
	MP3					8.386		8.469					8.705	8.567	8.886
	MP3=FULL					8.387		8.690					8.707	8.568	8.880
	MP4		7.803			8.415				8.710			8.779	8.599	8.966		8.930	9.086
	MP4=FULL		7.804			8.416				8.712				8.600	8.959		8.931	9.085
	B2PLYP	6.663	8.090	8.090	8.323	8.540	8.577	8.776	8.633	8.697	8.642		8.777	8.593	8.820		8.852	8.911
	B2PLYP=FULL	6.664	8.091	8.091	8.324	8.540	8.577	8.776	8.634	8.698	8.641		8.778	8.594	8.818		8.852	8.911
	B2PLYP=FULLultrafine					8.540								8.593	8.818
Configuration interaction	CID		7.677	7.677	7.944	8.241			8.309
Configuration interaction	CISD		7.657	7.657	7.917	8.218			8.289
		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		7.723	7.723	7.992	8.328	8.457	8.633	8.413	8.589	8.622		8.649	8.499	8.807		8.788	8.909
	QCISD(T)					8.353							8.705	8.538	8.881		8.853	8.995
	QCISD(T)=FULL					8.353		8.674						8.539	8.875	8.990	8.853	8.994
	QCISD(TQ)					8.353		8.672						8.539			8.848
	QCISD(TQ)=FULL					8.354		8.674						8.540			8.848
Coupled Cluster	CCD		7.762	7.762	8.045	8.385	8.510	8.681	8.467	8.642	8.684		8.697	8.554	8.865		8.839	8.966
	CCSD					8.334					8.629		8.653	8.506	8.813		8.792	8.915
	CCSD=FULL					8.335					8.628		8.656	8.507	8.808		8.793	8.915
	CCSD(T)					8.354							8.706	8.540	8.883	8.991	8.854	8.996
	CCSD(T)=FULL					8.354							8.708	8.541	8.876	8.993	8.853	8.996
		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	7.361	7.494	7.420	7.529	7.440	7.443			7.577
density functional	B3LYP					8.572	8.571			8.865
Moller Plesset perturbation	MP2	8.182	8.564	8.297	8.647	8.278	8.281			9.083

	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 CH3NH2 (methyl amine)

Calculated Ionization Energy for CH₃NH₂ (methyl amine)