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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF		11.222	10.576	11.515	10.644	10.644	10.756	10.635		10.474		10.676	10.493	10.602	10.670		10.660
density functional	LSDA	7.792			11.530	11.117			11.166
	BLYP		10.482	10.242	10.899	10.481	10.482	10.716	10.529					10.263	10.517
	B3LYP	7.839	10.992	10.666	11.364	10.854	10.854	11.049	10.882		10.683		10.929	10.649	10.861	10.944
	B3LYPultrafine																10.944
	B3PW91		11.046	10.716	11.379	10.861	10.861	11.017	10.886		10.699			10.680	10.845
	mPW1PW91		11.060			10.854	10.854	11.011	10.875					10.668	10.829
	M06-2X			10.843		10.866
	PBE1PBE					10.840
	HSEh1PBE		11.041			10.838		10.999							10.819
	TPSSh					10.753		10.912			10.595				10.745
	wB97X-D			10.715		10.841		10.999		10.861			10.857	10.999	10.787		10.850
	B97D3		10.704			10.598		10.776		10.630		10.671	10.658		10.585		10.667
		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		9.599	9.493	10.003	10.029	10.029	10.234	9.993		10.084		10.094	9.750	10.226	10.215
	MP2=FULL		9.594	9.498	9.995	10.032	10.032	10.237	9.998					9.751	10.213
	MP3=FULL					10.497
	MP4					9.884									10.154
	B2PLYP					10.489									10.559
Configuration interaction	CID			10.126		10.472			10.436
Configuration interaction	CISD			10.083		10.447			10.412
		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
Quadratic configuration interaction	QCISD			9.934		10.321	10.321	10.514	10.289					10.100
Quadratic configuration interaction	QCISD(T)					10.220
Coupled Cluster	CCD			9.997	10.707	10.397	10.397	10.581	10.360
Coupled Cluster	CCSD					10.377
		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	11.584	10.687	11.454	10.655	11.793	11.628			10.656
density functional	B3LYP	11.550	10.942	11.426	10.926	11.619	11.465			10.938
density functional	PBEPBE									10.659
Moller Plesset perturbation	MP2	10.104	10.069	9.992	10.068	10.174	10.126			10.341

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Calculated Ionization Energy for PO2 (Phosphorus dioxide)

Calculated Ionization Energy for PO₂ (Phosphorus dioxide)