CCCBDB Ionization Energy page 2

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composite	G3	11.206
composite	CBS-Q	11.253

		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-pVDZ	daug-cc-pVTZ
hartree fock	HF	9.199	10.110	10.237	10.107	10.230	10.219	10.219	10.240	10.234	10.130	10.129	10.161	10.174	10.113	10.111	10.168	10.113	10.113	10.161	10.111
density functional	BLYP	9.917	10.887
	B1B95	10.388			11.155					11.061	10.933	10.980	11.018	10.959	10.974		11.009	10.987		11.005	10.986
	B3LYP	10.286	11.229		11.201	11.061			11.176	11.169	11.002	11.083	11.117	11.023	11.071	11.074	11.109	11.087	11.080	11.106	11.086
	B3LYPultrafine		11.229			11.061			11.176		11.002	11.083	11.117	11.023	11.071		11.109	11.087		11.106	11.086
	B3PW91	10.399	11.307		11.240						11.015	11.057	11.101	11.053	11.055		11.094	11.063		11.088	11.062
	mPW1PW91	10.401	11.302		11.240				11.154	11.146	11.015	11.055	11.102	11.058	11.050		11.098	11.062		11.093	11.061
	M06-2X	10.589	11.460		11.571
	PBEPBE	10.095
	PBE1PBE	10.342			11.211					11.111	10.978	11.021	11.065	11.017	11.014		11.060	11.026		11.055	11.025
	HSEh1PBE	10.335	11.264		11.203				11.114	11.107	10.971	11.016	11.061	11.008	11.010		11.053	11.021		11.048	11.020
	TPSSh	10.265	11.202	11.067	11.142	10.996		11.022	11.073	11.064	10.929	10.978	11.018	10.961	10.971	10.969	11.003	10.983	10.975	10.997	10.983
	wB97X-D	10.438	11.386	11.238	11.307	11.163	11.153	11.184	11.222	11.214	11.089	11.119	11.171	11.136	11.116	11.118	11.170	11.123		11.164	11.121
	B97D3		11.034																		10.872
		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-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	9.376	10.800	10.950	10.810	10.940	10.981	11.007	11.009	11.058	11.220	11.289	11.046	11.045	11.282	11.393	11.233	11.349	11.422	11.231	11.351
	MP2=FULL	9.377	10.802	10.953	10.812	10.941	10.983	11.009	11.007	11.055	11.225	11.291	11.046	11.048	11.284	11.398	11.235	11.349	11.426	11.233	11.351
	MP3					10.863		10.854				11.206	10.959	10.965	11.193					11.147	11.259
	B2PLYP	9.975	11.056	11.028	11.047	10.995	11.002	11.050	11.082	11.092	11.029	11.102	11.054	10.994	11.089		11.107	11.122		11.105	11.121
	B2PLYP=FULL	9.975	11.056	11.029	11.047	10.995	11.002	11.050	11.081	11.091	11.030	11.102	11.054	10.994	11.089		11.108	11.121		11.105	11.121
	B2PLYP=FULLultrafine					10.995												11.121
		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-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		10.745	10.807	10.762	10.797	10.841	10.866	10.947	10.949		11.066	10.885	10.902	11.226		11.057			11.054
Quadratic configuration interaction	QCISD(T)																				11.192
Coupled Cluster	CCD		10.800	10.871	10.816	10.850	10.896	10.917	10.901	10.954	11.113	11.167	10.937	10.945	11.159		11.115	11.217		11.113	11.219
	CCSD					10.788	10.840	10.865	10.846	10.904	11.044	11.102	10.887	10.885	11.095		11.052	11.151		11.049
	CCSD(T)					10.794				10.914	11.049	11.134					11.073	11.191
	CCSD(T)=FULL					10.795						11.129				11.239	11.073	11.187
		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-pVDZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	10.107	10.170	10.134	10.180	10.149	10.043			10.113
density functional	B1B95									10.956
	B3LYP	11.146	11.025	11.162	11.053	11.223	11.173			11.052
	B3LYPultrafine									11.052
	B3PW91									11.036
	mPW1PW91									11.032
	PBE1PBE									10.996
	HSEh1PBE									10.992
	TPSSh									10.954
	wB97X-D	11.243	11.101	11.254	11.123	11.400	11.332			11.099
Moller Plesset perturbation	MP2	10.742	10.967	10.802	11.013	10.808	10.745			11.278
	MP2=FULL									11.290
	MP3									11.194
	B2PLYP									11.076
	B2PLYP=FULL									11.079
Quadratic configuration interaction	QCISD									11.058
Coupled Cluster	CCD									11.158
Coupled Cluster	CCSD									11.093

	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 CH3Cl (Methyl chloride)

Calculated Ionization Energy for CH₃Cl (Methyl chloride)