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	5.948	6.211	6.156	6.211	6.161	6.161	6.208	6.228	6.228	6.131		6.006	6.120	6.121	6.128		6.139	6.134	6.137
density functional	LSDA	3.833	4.842	8.531	8.613	8.536	8.536	8.586	8.620	8.620	8.546			8.516	8.576		8.574
	BLYP		7.737	7.679	7.747	7.671	7.671	7.733	7.758	7.758	7.669
	B1B95	2.851		7.593	7.675	7.571	7.596	7.641	7.661	7.661	7.599			7.581	7.579		7.605
	B3LYP	2.886	7.770	7.710	7.787	7.706	7.706	7.763	7.786	7.786	7.705		7.561	7.683	7.727	7.735		7.746	7.744
	B3LYPultrafine					7.706												7.745
	B3PW91		7.741	7.668	7.760	7.661	7.661	7.701	7.722	7.722	7.654
	mPW1PW91	7.355	7.657	7.611	7.700	7.571	7.571	7.612	7.630	7.657	7.589				7.593
	M06-2X			7.609		7.693
	PBEPBE		7.871	7.802	7.870	7.779	7.779	7.827	7.849	7.849	7.772			7.765	7.785
	PBE1PBE					7.606
	HSEh1PBE		7.700			7.604		7.647							7.603
	TPSSh					7.592		7.630			7.581				7.586
	wB97X-D			7.405		7.464		7.512		7.534			7.325	7.512	7.474			7.492
	B97D3		7.710			7.625		7.673		7.689		7.648	7.450		7.633			7.648
		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		7.311	7.353	7.366	7.368	7.368	7.420	7.440	7.440	7.598		7.057	7.389	7.618	7.716	7.574	7.690	7.749
	MP2=FULL		7.318			7.390	7.390	7.441	7.465	7.465						7.791
	MP3					7.189
	MP3=FULL					7.202		7.253
	MP4					7.449									7.646
	B2PLYP					7.568									7.654
Configuration interaction	CID					7.021			7.083
Configuration interaction	CISD					7.063
		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		7.360			7.291	7.291	7.332	7.343	7.343				7.271	7.415
Quadratic configuration interaction	QCISD(T)					7.418
Coupled Cluster	CCD					7.167			7.230					7.163
	CCSD					7.222
	CCSD(T)													7.374	7.572		7.531	7.635
		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	6.313	6.218	6.229	6.197	6.324	6.141			6.147
density functional	B3LYP	7.739	7.618	7.695	7.574	7.716	7.753			7.747
density functional	PBEPBE									7.807
Moller Plesset perturbation	MP2	7.383	7.393	7.467	7.443	7.317	7.300			7.612

	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 MgS (magnesium sulfide)