CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G2	6.864
	G3	6.807
	G3B3	6.800
	G4	6.881
	CBS-Q	6.107

		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
hartree fock	HF	-1.808	3.022	4.009	3.905	4.227	4.227	4.732	4.431	4.431	4.440		4.363
hartree fock	ROHF		3.022	4.009	3.905	4.227	4.227	4.732	4.431	4.431			4.363
density functional	LSDA	4.246	7.393	7.393	7.007	7.565	7.565	8.052	7.945	7.945	7.764		7.728
	BLYP	3.438	5.549	6.367	6.058	6.411	6.411	7.033	6.796	6.796	6.692		6.591
	B1B95	2.788											6.201
	B3LYP	3.168	5.346	6.272	5.967	6.354	6.354	6.972	6.721	6.721	6.641		6.526
	B3LYPultrafine		5.345			6.357	6.357	6.975	6.723				6.528
	B3PW91	2.978	5.224	6.116	5.845	6.239	6.239	6.803	6.610	6.610	6.523		6.361
	mPW1PW91	2.844	5.163	6.069	5.784	6.173	6.173	6.729	6.526	6.526	6.451		6.283
	M06-2X	1.021	5.141	6.164	5.808	6.220	6.220	6.768	6.547	6.547	6.483		6.436
	PBEPBE	3.382	5.611	6.413	6.101	6.454	6.454	7.037	6.844	6.844	6.741		6.588
	PBEPBEultrafine		5.610			6.458	6.458	7.040	6.847				6.590
	PBE1PBE	1.102		6.067	5.769	6.155	6.155	6.723	6.507	6.507	6.440		6.277
	HSEh1PBE	2.864	5.162	6.083	5.775	6.166	6.166		6.523	6.523	6.453		6.293
	TPSSh		5.184	6.033	5.756	6.118	6.118	6.669	6.499		6.398		6.237
	wB97X-D			6.008		6.200		6.797		6.534			6.312	6.797
	B97D3		5.599			6.216		6.774		6.583		7.038
		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
Moller Plesset perturbation	MP2	-1.215	3.875		5.013	5.719	5.675	6.368	5.936	5.900	6.245		5.518
	MP2=FULL	-1.173	4.031	5.180	5.015	5.681	5.681	6.374	5.913	5.913	6.257		5.806
	ROMP2					5.681	5.681	6.375	5.906	5.906	6.250
	MP3					5.535		6.185					5.308
	MP3=FULL					5.540		6.190					5.612
	MP4		3.986			5.598				5.837
	MP4=FULL		4.137			5.603				5.849
	B2PLYP		4.779	5.746	5.568	6.033	6.033	6.683	6.349	6.349	6.409		6.079
	B2PLYP=FULL	0.532	4.847	5.847	5.569	6.034	6.034	6.685	6.353	6.353	6.413		6.198
Configuration interaction	CID		3.700		4.882	5.424			5.521
Configuration interaction	CISD		3.802		4.922	5.445			5.545
		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
Quadratic configuration interaction	QCISD		3.924		5.019	5.576	5.576	6.247	5.774	5.774	6.116		5.361
	QCISD(T)					5.591
	QCISD(T)=FULL					5.596		6.291
	QCISD(TQ)					5.583		6.270
	QCISD(TQ)=FULL					5.589
Coupled Cluster	CCD		3.738		4.941	5.526	5.526	6.182	5.710	5.710	6.068		5.309
	CCSD					5.557							5.343
	CCSD=FULL					5.562							5.653
	CCSD(T)					5.587
	CCSD(T)=FULL					5.592							5.718
		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

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	4.243		4.258		4.167	4.171			4.735
density functional	B3LYP	6.052		6.086		6.225	6.220			7.039
density functional	PBEPBE									7.128
Moller Plesset perturbation	MP2	5.371		5.473		5.223	5.205			5.969

	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 KO (Potassium monoxide)