CCCBDB Ionization Energy page 2

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composite	G2	13.158
	G3	13.158
	CBS-Q	13.118

		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	10.467	13.541	12.814		13.054	13.054	13.109	13.048	13.048	12.918		13.071	12.913	13.041	13.037	13.066	13.071	13.042	13.065
density functional	LSDA	7.810	12.294	12.384	12.857	12.757	12.757	12.981	12.942	12.942	12.711			12.591	12.946		12.905
	BLYP		11.269	11.394	11.843	11.788	11.788	12.070	11.978	11.978	11.731			11.619	11.990
	B1B95	8.348			12.997
	B3LYP	8.134		12.098	12.903											12.653			12.674
	B3PW91	8.222		12.222	13.003
	mPW1PW91	8.366	12.609		13.067
	PBEPBE		11.513	11.620	12.030	11.941	11.941	12.172	12.101	12.101	11.889			11.790	12.103
	HSEh1PBE		12.549
	TPSSh					12.218		12.390			12.148				12.332
	B97D3		11.617			11.988		12.191		12.137		12.233	12.156		12.116			12.189		12.185
		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	5.078	13.415	11.705	11.452	12.430	12.430	12.646	12.490	12.490	12.696		12.548	12.176	12.844		12.629	12.996
	MP2=FULL	5.078	13.272	11.706	11.458	12.438	12.438	12.652	12.500	12.500	12.710			12.182	12.865			13.019
	MP3					12.938
	MP3=FULL					12.943		13.090
	MP4		23.758			12.090				12.112					12.508
	B2PLYP					13.710									17.207
	B2PLYP=FULLultrafine					13.753								12.716	19.286
Configuration interaction	CID		12.660	12.437		13.048			13.076
Configuration interaction	CISD		12.546	12.325		12.950			12.981
		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			11.733		12.430	12.430	12.600	12.463	12.463	12.645			12.207	12.811
Coupled Cluster	CCD		12.350	12.203		12.908	12.908	13.070	12.939	12.939	13.099			12.686	13.258		13.105	13.387
Coupled Cluster	CCSD					12.531
		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		13.043		13.022					13.012
density functional	B3LYP	13.018		12.986		13.121	13.105			12.646
density functional	PBEPBE									12.160
Moller Plesset perturbation	MP2	11.301	12.496	11.393	12.475	11.538	11.685			12.977

	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 SO3 (Sulfur trioxide)

Calculated Ionization Energy for SO₃ (Sulfur trioxide)