CCCBDB Ionization Energy page 2

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semi-empirical	AM1
	PM3
	PM6

		STO-3G	3-21G	3-21G*
hartree fock	HF	3.421	6.762	6.775
hartree fock	ROHF		6.937	6.945
density functional	BLYP	3.966	6.915	6.970
	B1B95	4.168	7.050	7.050
	B3LYP	4.154	7.122	7.170
	B3LYPultrafine		7.122
	B3PW91	4.291	7.223	7.266
	mPW1PW91	4.269	7.216	7.260
	M06-2X	4.275	7.165	7.160
	PBEPBE	4.197	7.120	7.174
	PBEPBEultrafine		7.120
	PBE1PBE	4.223	7.231	7.231
	HSEh1PBE	4.222	7.185	7.229
	TPSSh	4.241	7.149	7.198
	wB97X-D	4.215	7.025	7.061
	B97D3	4.240	7.078	7.110
		STO-3G	3-21G	3-21G*
Moller Plesset perturbation	MP2	3.209	6.655	7.030
	MP2=FULL	3.207	6.647	7.026
	ROMP2	3.209
	B2PLYP	3.761	6.899	7.059
	B2PLYP=FULL	3.760	6.897	7.058
Configuration interaction	CID		6.572	7.024
Configuration interaction	CISD		6.573	7.023
		STO-3G	3-21G	3-21G*
Quadratic configuration interaction	QCISD		6.573	7.036
Coupled Cluster	CCD		6.572	7.037
		STO-3G	3-21G	3-21G*

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	6.961		6.961		6.938	6.979	6.857		6.854
hartree fock	ROHF							7.077		7.108
density functional	LSDA							7.824
	BLYP							7.083		7.076
	B1B95							7.126		7.121
	B3LYP	7.374		7.374		7.364	7.429	7.273		7.265
	B3LYPultrafine							7.273		7.265
	B3PW91							7.347		7.340
	mPW1PW91							7.342		7.336
	M06-2X							7.190		7.186
	PBEPBE							7.263		7.256
	PBEPBEultrafine							7.263		7.256
	PBE1PBE							7.311		7.305
	HSEh1PBE							7.313		7.307
	TPSSh							7.272		7.265
	wB97X-D	7.332		7.332		7.337	7.402	7.128		7.126
	B97D3							7.155		7.147
Moller Plesset perturbation	MP2	6.852		6.852		6.815	6.852	7.256		7.244
	MP2=FULL							7.254		7.247
	MP3							7.271
	MP3=FULL							7.261
	MP4							7.288
	MP4=FULL							7.283
	B2PLYP							7.200		7.191
	B2PLYP=FULL							7.200		7.192
Configuration interaction	CID							7.218		7.169
Configuration interaction	CISD							7.218		7.166
Quadratic configuration interaction	QCISD							7.252		7.232
	QCISD(T)							7.279		7.255
	QCISD(T)=FULL							7.272		7.253
Coupled Cluster	CCD							7.250		7.233
	CCSD							7.252		7.232
	CCSD=FULL							7.243		7.227
	CCSD(T)							7.279		7.256
	CCSD(T)=FULL							7.272		7.253

	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 Sn (Tin atom)