CCCBDB Ionization Energy page 2

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composite	G2	12.132
	G3	12.112
	G4	11.981
	CBS-Q	12.132

		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	9.232	10.996	10.996	10.912	10.735	10.716	10.784	10.803	10.785	10.639		10.831	10.689	10.731	10.696	10.738	10.739
density functional	B3LYP	10.526
	B3PW91	10.602
	mPW1PW91	10.605									11.624				11.764	11.737	11.783
	M06-2X	10.842			12.056	11.951	11.928	12.033	12.085	12.063	11.899			11.905	12.056	11.978	12.071
	PBE1PBE					14.474
	HSEh1PBE	10.542									11.580					11.700
	TPSSh					11.569									11.649
	wB97X-D									11.857					11.818		11.834
	B97D3							11.591				11.612			11.578
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2					12.214	12.254	12.375	12.348	12.389	12.369		12.417	12.296	12.532	12.450	12.590
	MP2=FULL					12.217	12.260	12.381	12.353	12.396	12.376			12.300	12.542	12.454	12.601
	MP3					11.734		11.784
	MP3=FULL					11.739		11.891
	MP4					11.945				12.160					12.316
Configuration interaction	CID		11.735	11.735	11.786	11.584			11.692
Configuration interaction	CISD		11.660	11.660	11.677	11.551			11.663
Coupled Cluster	CCD		11.930	11.930	12.013	11.813	11.862	11.963	11.932	11.981	11.964			11.890	12.100	12.014
	CCSD					11.660								11.735	11.982
	CCSD(T)					11.696								11.776	12.051	11.919
	CCSD(T)=FULL					11.706								11.784		11.925
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	10.896	10.668	10.901	10.772	10.953	10.953			10.748
Moller Plesset perturbation	MP2		12.241		12.302					12.558

	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 CH3CN (Acetonitrile)

Calculated Ionization Energy for CH₃CN (Acetonitrile)