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	8.326	11.963	11.963	12.131	12.313	12.313	12.386	12.334	12.334	12.226		12.342	12.256	12.309	12.327	12.337	12.329	12.331	12.326
density functional	LSDA																	14.478
	BLYP	10.429	12.972	12.972	13.279	13.219	13.219	13.472	13.378	13.378	13.146		13.478	13.171	13.393
	B1B95	10.689	13.324	13.324	13.554	13.538	13.540	13.689	13.618	13.618	13.458		13.669	13.485	13.608	13.638	13.648	13.644	13.648
	B3LYP	10.637	13.301	13.301	13.583	13.551	13.551	13.752	13.675	13.675	13.473		13.749	13.495	13.679	13.716	13.715	13.724	13.728
	B3LYPultrafine					13.551								13.495	13.679		13.716	13.724
	B3PW91	10.742	13.435	13.435	13.641	13.608	13.608	13.752	13.699	13.699	13.519		13.739	13.556	13.677
	mPW1PW91	10.681	13.406	13.406	13.603	13.578	13.578	13.724	13.660	13.660	13.487		13.708	13.527	13.641		13.683	13.678
	M06-2X	10.646	13.571	13.571	13.737	13.759	13.759	13.900	13.876	13.876	13.706		13.911	13.709	13.903		13.868	13.932
	PBEPBE	10.642	13.209	13.209	13.452	13.389	13.389	13.593	13.511	13.511	13.308		13.596	13.348	13.515	13.556	13.562	13.567	13.571
	PBEPBEultrafine					13.389								13.348	13.515		13.562	13.567
	PBE1PBE	10.622	13.359	13.359	13.571	13.545	13.545	13.693	13.627	13.627	13.456		13.684	13.496	13.617		13.655	13.655
	HSEh1PBE	10.610	13.356	13.356	13.562	13.536	13.536	13.686	13.621	13.621	13.446		13.682	13.482	13.613		13.644	13.649
	TPSSh					13.396		13.547			13.307				13.478
	wB97X-D			13.477		13.659		13.794		13.724			13.737	14.083	13.669			13.697
	B97D3		13.269			13.393		13.569		13.497		13.548	13.570		13.486			13.534
		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	10.348	13.609	13.609	14.124		14.197	14.360		14.203	14.310		14.279	14.091	14.470	14.624	14.426	14.589
	MP2=FULL	10.349	13.611	13.611	14.126	14.202	14.202	14.365	14.211	14.211	14.318		14.285	14.096	14.482	14.637	14.430
	MP3					13.581
	MP4		13.349			13.778				13.816			13.883	13.678	14.091		14.016	14.216
	MP4=FULL		13.350			13.780				13.823				13.681	14.099		14.019	14.221
	B2PLYP	10.370	13.215	13.215	13.539	13.566	13.567	13.750	13.650	13.650	13.551		13.725	13.500	13.734		13.747	13.802
Configuration interaction	CID		12.772	12.772	13.144	13.409			13.407
Configuration interaction	CISD			12.575	12.908	13.203			13.223
		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		12.414	12.414	12.758	13.146	13.146	13.284	13.182	13.182	13.317		13.221	13.065	13.445		13.353	13.544
Quadratic configuration interaction	QCISD(T)					13.210							13.306	13.131	13.531		13.445	13.646
Coupled Cluster	CCD		12.880	12.880	13.322	13.589	13.589	13.726	13.586	13.586	13.725		13.627	13.487	13.851		13.790	13.953
	CCSD					13.181							13.253	13.098	13.477	13.625	13.387	13.576
	CCSD=FULL					13.188							13.263	13.104	13.499	13.648	13.393	13.602	13.685
	CCSD(T)					13.231							13.328	13.151	13.555	13.713	13.466	13.669
	CCSD(T)=FULL					13.237							13.335	13.156	13.574	13.734	13.471	13.692	13.776
		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	12.056	12.249	11.998	12.288	12.054	12.052			12.327
density functional	B3LYP	13.596	13.511	13.522	13.546	13.659	13.642			13.709
density functional	PBEPBE									13.547
Moller Plesset perturbation	MP2	14.203	14.229	14.190	14.243	14.245	14.246			14.505

	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 CO2 (Carbon dioxide)

Calculated Ionization Energy for CO₂ (Carbon dioxide)