CCCBDB Ionization Energy page 2

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semi-empirical	PM3
semi-empirical	PM6
composite	G1	5.847
	G2MP2	5.862
	G2	5.862
	G3	6.006
	G3B3	6.008
	G4	6.025
	CBS-Q	5.986

		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	2.960	5.300	5.574	5.482	5.579	5.579	5.585	5.564	5.564	5.569		5.539	5.546	5.556	5.570	5.558	5.559	5.570	5.559
density functional	LSDA	4.116		6.501	6.377	6.493	6.493	6.500	6.510	6.510	6.467		6.481	6.490	6.518		6.501	6.522
	BLYP	3.502	5.563	5.866	5.735	5.852	5.852	5.865	5.881	5.881	5.830		5.845	5.854	5.880
	B1B95	8.689		5.828	5.748	5.837	5.837	5.847	5.844	5.844	5.820		5.813	5.828	5.841		5.841	5.847
	B3LYP	9.148	5.731	6.024	5.913	6.014	6.014	6.024	6.030	6.030	5.996		6.001	6.012	6.031	6.019	6.025	6.037	6.020
	B3LYPultrafine					6.014								6.012	6.031		6.025	6.037
	B3PW91	9.118	5.783	6.071	5.954	6.059	6.059	6.066	6.065	6.065	6.034		6.037	6.048	6.071
	mPW1PW91	9.099	5.771	6.060	5.940	6.048	6.048	6.055	6.055	6.055	6.023		6.023	6.035	6.061		6.046	6.065
	M06-2X	9.039	5.636	5.887	5.829	5.891	5.891	5.898	5.894	5.894	5.885		5.878	5.872	5.858		5.881	5.864
	PBEPBE	3.648	5.709	6.004	5.863	5.983	5.983	5.994	6.007	6.007	5.958		5.972	5.983	6.009		5.998	6.017
	PBEPBEultrafine					5.983								5.983	6.009		5.998	6.017
	PBE1PBE	9.384		6.029	5.911	6.016	6.016	6.023	6.024	6.024	5.994		5.996	6.007	6.028		6.016	6.032
	HSEh1PBE	9.164	5.754	6.044	5.918	6.022	6.022	6.029	6.030	6.030	5.999		6.002	6.012	6.035		6.022	6.040
	TPSSh										5.973
	wB97X-D			5.936		5.919		5.927		5.911			5.877	5.927	5.914			5.919
	B97D3		5.602			5.885		5.895		5.897		5.905	5.853		5.906			5.913
		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	2.750	5.189	5.767	5.371	5.706	5.706	5.713	5.717	5.717	5.765		5.774	5.730	5.862	5.884	5.749	5.871	5.889
	MP2=FULL	2.746	5.186	5.765	5.345	5.725	5.725	5.732	5.791	5.791	5.812		5.761	5.730	5.861	5.868	5.749	5.870	5.873
	MP3					5.747		5.755
	MP4		5.113			5.763				5.792			5.830	5.787	5.936		5.811	5.944
	MP4=FULL		5.111			5.772				5.858				5.788	5.935		5.811	5.943
Configuration interaction	CID		5.108	5.799	5.288	5.747			5.772
Configuration interaction	CISD		5.109	5.811	5.289	5.758			5.781
		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		5.109	5.820	5.289	5.758	5.758	5.765	5.781	5.781	5.824		5.806	5.771	5.903		5.795	5.911
Quadratic configuration interaction	QCISD(T)					5.770							5.821	5.788	5.933		5.814	5.942
Coupled Cluster	CCD		5.107	5.806	5.288	5.747	5.747	5.754	5.772	5.772	5.812		5.788	5.758	5.880		5.780	5.887
	CCSD					5.757							5.803	5.769	5.898	5.921	5.793	5.906	5.924
	CCSD=FULL					5.760							5.783	5.767	5.888	5.903	5.790	5.895	5.905
	CCSD(T)					5.769							5.820	5.786	5.931	5.952	5.813	5.939	5.955
	CCSD(T)=FULL					5.775							5.799	5.785	5.921	5.934	5.811	5.929	5.937
		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	5.404		5.404		5.599	5.517			5.553
density functional	B3LYP	5.867		5.867		6.142	6.062			6.003
density functional	PBEPBE									5.974
Moller Plesset perturbation	MP2	5.555		5.555		5.449	5.378			5.858

	Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for Ga (Gallium atom)