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	daug-cc-pVTZ
hartree fock	HF	5.938	7.694	8.274	7.545	8.497	8.497	8.554	8.523		8.495		8.424	8.271	8.486		8.327			8.498
density functional	LSDA	8.265	8.629	10.982	10.991	11.013	11.013	11.103	11.090	11.090	10.997			10.949	11.058		11.022
	BLYP		9.946	10.004	10.004	10.033	10.033	10.140	10.101					9.970	10.074
	B1B95	7.247		10.030	10.011	10.017	10.085	10.165	10.134	10.134	10.062			10.012	10.011
	B3LYP		9.964	10.060	10.027	10.093	10.093	10.189	10.154		10.079		10.143	10.026	10.121		10.103
	B3LYPultrafine																	11.728
	B3PW91		10.015	10.116	10.065	10.139	10.139	10.211	10.189	10.189	10.119			10.069	10.143
	mPW1PW91		9.914			10.057	10.057	10.134	10.104					9.983	10.056
	M06-2X			9.985		10.017
	PBE1PBE					10.067
	HSEh1PBE		9.912			10.049		10.127							10.054
	TPSSh					10.088		10.159			10.062				10.083
	wB97X-D			10.056		10.073		10.152		10.124			10.085	10.152	10.065			10.083
	B97D3		9.960			10.056		10.135		10.110		10.126	10.080		10.057			10.078
		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		9.194	9.505	9.351	9.709	9.709	9.804	9.763	9.763	9.933		9.756	9.665	9.963	10.105	9.803	10.027	10.133
	MP2=FULL		9.192			9.712	9.712	9.805	9.767	9.767				9.669		10.136
	MP3=FULL					9.459		9.550
	MP4														9.984
	B2PLYP					10.038									10.138
Configuration interaction	CID					9.304			9.354
Configuration interaction	CISD					9.383
		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		9.305			9.721	9.721	9.807	9.771	9.771				9.717	9.970
Coupled Cluster	CCD					9.426			9.481
Coupled Cluster	CCSD					9.673
		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		8.526		8.416					8.518
density functional	B3LYP									10.158
density functional	PBEPBE									10.265
Moller Plesset perturbation	MP2			10.009		10.299				10.022

	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 SiN (Silicon nitride)