CCCBDB Ionization Energy page 2

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semi-empirical	PM3
semi-empirical	PM6
composite	G4	10.617

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	Def2TZVPP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
hartree fock	HF	5.691	9.315	9.315	9.290	9.210	9.210	9.322				9.292
density functional	LSDA	9.079	11.366	11.366	11.425	11.276	11.276	11.476	11.474	11.474	11.231			11.287	11.448	11.446
	BLYP	8.123	10.325	10.325	10.423	10.264	10.264	10.526		10.464	10.218			10.283
	B1B95	8.469	10.849	10.849	10.903	10.494	10.690	10.854	10.806	10.806	10.611			10.684
	B3LYP	8.274	10.604	10.604	10.675	10.504	10.504	10.716	10.667	10.667	10.444	10.716		10.508	10.655
	B3LYPultrafine					10.504
	B3PW91	8.373	10.747	10.747	10.745	10.571	10.571	10.721	10.692	10.692	10.494			10.568
	mPW1PW91	8.308	10.674	10.722	10.712	10.489	10.489	10.644	10.602	10.646	10.453			10.484
	M06-2X			10.810		10.603
	PBEPBE	8.329	10.578	10.578	10.615	10.453	10.453	10.661	10.605	10.605	10.390		10.618	10.467
	PBE1PBE					10.509
	HSEh1PBE		10.680			10.500		10.659
	TPSSh					10.437		10.595			10.361
	wB97X-D			10.685		10.496		10.643						10.643			10.569
	B97D3		10.582			10.403		10.588		10.536							10.548
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	Def2TZVPP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
Moller Plesset perturbation	MP2	8.337	10.794	10.794		10.838						10.854			11.156
	MP2=FULL							11.050
	MP3=FULL							10.425
	B2PLYP					10.436
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	Def2TZVPP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
Quadratic configuration interaction	QCISD		9.595					10.123
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	Def2TZVPP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ

		daug-cc-pVDZ	daug-cc-pVTZ	daug-cc-pVQZ	Sadlej_pVTZ	CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF					9.163	9.104	9.263	9.278	9.288	9.292
density functional	B3LYP					10.678	10.453	10.754	10.597	10.817	10.806
Moller Plesset perturbation	MP2						10.842		10.992

	Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for C3O2 (Carbon suboxide)

Calculated Ionization Energy for C₃O₂ (Carbon suboxide)