CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G4	9.952

		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	6.050	10.334	10.394	10.544	10.494	10.494	10.595	10.533	10.533	10.487		10.578	10.593	10.554	10.554	10.616	10.576	10.555	10.575
density functional	LSDA	6.731	8.671	10.486	10.799	10.623	10.623	10.757	10.651	10.651	10.591			10.684	10.672		10.763
	BLYP	6.057	9.881	9.832	10.124	9.961	9.961	10.109	9.985	9.985	9.939			10.022	10.017
	B1B95	6.307		9.996	10.306	10.055	10.138	10.266	10.149	10.149	10.110			10.207	10.082
	B3LYP	6.390	10.183	10.139	10.443	10.278	10.278	10.421	10.303	10.303	10.260		10.376	10.349	10.334		10.435	10.375	10.363
	B3LYPultrafine					10.278												10.375
	B3PW91	6.466	10.210	10.168	10.483	10.314	10.314	10.440	10.327	10.327	10.290			10.382	10.352
	mPW1PW91	6.478	10.202	10.189	10.509	10.313	10.313	10.442	10.321	10.346	10.314			10.383	10.350
	M06-2X			10.221		10.367
	PBEPBE	6.193	10.020			10.093	10.093	10.227	10.103	10.103	10.068			10.158	10.132
	PBE1PBE					10.298
	HSEh1PBE		10.192			10.294		10.425							10.335
	TPSSh					10.217		10.340			10.188				10.247
	wB97X-D			10.133		10.311		10.442		10.322			10.375	10.442	10.342			10.376
	B97D3		9.972			10.087		10.201		10.086		10.116	10.135		10.100			10.139
		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	4.916	8.642	8.580	9.109	8.782	8.782	8.992	8.768	8.768	8.806		8.851	8.935	8.884	8.900	9.046	8.938
	MP2=FULL	4.899	8.645			8.794	8.794	9.001	8.782	8.782				8.937		8.938
	MP3					9.648
	MP3=FULL					9.307		9.841
	B2PLYP					9.801									9.890
Configuration interaction	CID					9.660			9.686
Configuration interaction	CISD					9.662
		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		9.013			9.604	9.604	9.785	9.631	9.631				9.662	9.836
Coupled Cluster	CCD					9.538			9.559
	CCSD					9.757
	CCSD(T)														9.738
		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	10.709	10.646	10.637	10.592	10.823	10.631			10.514
density functional	B3LYP	10.535	10.354	10.471	10.318	10.539	10.434			10.336
density functional	PBEPBE									10.130
Moller Plesset perturbation	MP2	9.310	8.990		8.969	9.164	9.068			8.855

	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 AlO (Aluminum monoxide)