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	7.744	9.234	9.234	9.178	9.124	9.125	9.192	9.229	9.234	9.053	9.159	9.160	9.112	9.108	9.123	9.124	9.116	9.124	9.113
density functional	BLYP		10.504	10.407	10.466	10.324	10.328	10.437	10.474	10.483	10.298			10.327	10.412		10.416
	B1B95	8.414		10.630	10.724	10.512	10.596	10.617	10.652	10.657	10.495			10.540	10.531		10.542
	B3LYP	8.330	10.703	10.592	10.663	10.499	10.503	10.594	10.630	10.637	10.461		10.596	10.499	10.561	10.573	10.565	10.574	10.577
	B3LYPultrafine					10.499												10.574
	B3PW91		10.806	10.687	10.738	10.568	10.571	10.632	10.673	10.679	10.518			10.567	10.593		10.592	10.597
	mPW1PW91	9.326	10.750	10.652	10.712	10.510	10.512	10.578	10.614	10.644	10.479			10.504	10.528		10.555
	M06-2X			10.630		10.548					10.506	10.607			10.587			10.595
	PBEPBE		10.739	10.634	10.687	10.537	10.540	10.624	10.658	10.664	10.497	10.614		10.533	10.585		10.587	10.599
	PBEPBEultrafine					10.537
	PBE1PBE					10.523
	HSEh1PBE		10.739			10.504		10.574							10.528
	TPSSh					10.491		10.556			10.439				10.515
	wB97X-D			10.682		10.542		10.609		10.655			10.602	10.108	10.558			10.563
	B97D3		10.638			10.422		10.509		10.553		10.502	10.501		10.469			10.482		10.479
		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		10.589	10.565	10.578	10.543	10.563	10.630	10.678	10.703	10.784		10.674	10.649	10.890		10.785	10.941
	MP2=FULL		10.588			10.549	10.569	10.636	10.684	10.709	10.805			10.655	10.909		10.792	10.964
	B2PLYP					10.489					10.532				10.629			10.654
Configuration interaction	CID					10.029			10.149
Configuration interaction	CISD		10.100			10.031
		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		10.231			10.195	10.214	10.281	10.314	10.340	10.406			10.286	10.500			10.537
Quadratic configuration interaction	QCISD(T)					10.276			10.405
Coupled Cluster	CCD					10.184			10.310					10.275
	CCSD					10.177			10.298		10.393				10.487			10.524
	CCSD=FULL					10.180					10.407				10.501			10.542
	CCSD(T)					10.270	10.291		10.399
		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	9.278	9.077	9.225	9.099	9.366	9.288			9.125
density functional	B3LYP	10.648	10.397	10.609	10.401	10.743	10.732			10.566
density functional	PBEPBE									10.589
Moller Plesset perturbation	MP2	10.534	10.517	10.581	10.582	10.621	10.652			10.899

	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 HCP (Phosphaethyne)