CCCBDB Ionization Energy page 2

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composite	G2	2.580
	G3	6.506
	G3B3	6.513
	G4	6.515
	CBS-Q	2.455

		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	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	-1.360	1.176	1.179	1.072	1.039	1.039	1.076	5.444	5.444	1.074		5.684	5.459	5.437	5.434	5.451	5.437	5.434		5.436
density functional	LSDA	0.764	6.735	6.735	6.813	6.785	6.785	6.782	6.774	6.774	6.783			6.808	6.772		6.806	6.773		6.772
	BLYP	0.114	6.258	6.173	6.276	6.233	6.233	6.231	6.221	6.221	6.231			6.260	6.224
	B1B95	-0.089		6.064	6.207	6.158	6.177		6.173	6.173	6.172			6.192	6.150		6.173	6.150		6.150
	B3LYP	0.178	6.382	6.283	6.401	6.356	6.356	6.353	6.344	6.344	6.352		6.449	6.380	6.347	6.346	6.378	6.347	6.346
	B3LYPultrafine					6.356												6.347
	B3PW91	0.071	6.219	6.160	6.258	6.224	6.224	6.222	6.206	6.206	6.218			6.239	6.209
	mPW1PW91	1.450	6.153	6.121	6.215	6.155	6.155	6.153	6.138	6.163	6.174			6.194	6.166					6.166
	M06-2X			6.133		6.232
	PBEPBE	0.065	6.248	6.204	6.267	6.233	6.233	6.231	6.216	6.216	6.232			6.253	6.218					6.218
	PBE1PBE					6.192
	HSEh1PBE		6.211			6.195									6.181
	TPSSh					6.107		6.104			6.099				6.087
	wB97X-D			6.023		6.273		6.271		6.271			6.356	6.271	6.258			6.258
	B97D3		6.395			6.350		6.346		6.335		6.329	6.371		6.340			6.338
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2	-0.716	1.729	5.997	1.636	6.098	1.935	6.098	6.105	6.105	2.157		6.063	6.096	6.135	6.154	6.104	6.144	6.159	6.135
	MP2=FULL	-0.732	1.733	6.000	6.109	6.102	6.102	1.979	6.134	6.134	6.117			6.095	6.136	6.215			6.216
	MP3					6.303
	MP3=FULL					6.302		6.304
	MP4		6.475			2.345				6.353					6.340
	B2PLYP					6.234									6.239
Configuration interaction	CID		6.432	6.170	6.463	6.283			6.282
Configuration interaction	CISD		6.361	6.085	6.388	6.195			6.194
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		1.904	6.190	6.502	2.062	6.302	6.300	6.300	6.300	6.284			6.304	6.277					6.277
Quadratic configuration interaction	QCISD(T)					6.295								6.297	6.280		6.295	6.284
Coupled Cluster	CCD		6.542	6.275	6.576	2.101	6.391	6.388	6.390	6.390	6.376			6.393	6.371		6.387	6.373
	CCSD					2.054
	CCSD(T)													6.299	6.283		6.298	6.287		6.283
		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	cc-pV(T+d)Z	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	5.637	5.537	5.559	5.461	5.601	5.990			5.454
density functional	B3LYP	6.332	6.278	6.253	6.207	6.304	6.701			6.358
density functional	PBEPBE									6.232
Moller Plesset perturbation	MP2	6.198	6.176	6.135	6.121	6.197	6.565			6.114

	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 Mg2 (Magnesium diatomic)

Calculated Ionization Energy for Mg₂ (Magnesium diatomic)