CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G2	8.260
	G3	8.342
	G4	8.353
	CBS-Q	8.294

		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	6.461	7.809	7.809	7.655	7.674	7.661	7.706	7.732	7.725	7.671		7.725	7.735	7.740	7.744	7.731	7.740	7.744	7.740
density functional	LSDA	7.459	8.924	8.924	8.755	8.765	8.765	8.859	8.880	8.877	8.758			8.869	8.896		8.879
	BLYP	7.070	8.307	8.307	8.160	8.156	8.154	8.267	8.283	8.282	8.153			8.286	8.302
	B1B95	7.021	8.255	8.255	8.115	8.130	8.164	8.191	8.270	8.197	8.104			8.204	8.222
	B3LYP	7.216	8.457	8.457	8.308	8.306	8.301	8.391	8.408	8.406	8.299		8.415	8.415	8.422		8.424	8.422	8.428
	B3LYPultrafine					8.306									8.422			8.422
	B3PW91	7.286	8.544	8.544	8.386	8.386	8.382	8.451	8.456	8.453	8.377			8.466	8.472
	mPW1PW91	7.268	8.506	8.521	8.368	8.354	8.349	8.421	8.425	8.438	8.361			8.437	8.445		8.449
	M06-2X			8.187		8.092
	PBEPBE	7.187	8.484			8.337	8.333	8.431	8.436	8.433	8.330			8.448	8.455
	PBEPBEultrafine					8.337
	PBE1PBE					8.339
	HSEh1PBE		8.481			8.331									8.422
	TPSSh					8.299		8.361			8.290				8.383
	wB97X-D			8.367		8.177		8.247		8.248			8.266	8.247	8.267			8.269
	B97D3		8.274			8.131		8.214		8.212		8.231	8.233		8.240			8.247
		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	6.345	7.905	7.905	7.757	7.850	7.900	7.959	7.964	8.031	7.984		8.015	8.035	8.116		8.053	8.126
	MP2=FULL	6.343	7.905			7.856	7.908	7.967	7.971	8.036				8.038			8.057
	MP3					7.875
	MP3=FULL					7.882		8.000
	MP4		7.923			7.887									8.182
Configuration interaction	CID					7.871			7.988
Configuration interaction	CISD					7.876
		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		7.925	11.654		7.885	7.932	7.992	8.010	8.074				8.086	8.161
Quadratic configuration interaction	QCISD(T)					7.895								8.100	8.189
Coupled Cluster	CCD		7.926			7.879	7.927	7.987	7.999					8.080	8.150
	CCSD					7.883								8.085	8.160
	CCSD(T)					7.895								8.099	8.188
		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	7.585	7.576	7.688	7.694	7.678	7.675			7.742
density functional	B3LYP	8.264	8.242	8.362	8.345	8.385	8.365			8.423
density functional	PBEPBE									8.457
Moller Plesset perturbation	MP2	7.654	7.718	7.776	7.855	7.752	7.747			8.117

	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 BH2 (boron dihydride)

Calculated Ionization Energy for BH₂ (boron dihydride)