CCCBDB Ionization Energy page 2

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semi-empirical	PM6
composite	G1	6.456
	G2MP2	6.245
	G2	6.457
	CBS-Q	6.418

		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	4.637	5.313	5.313	5.346	5.345	5.345	5.369	5.325	5.325	5.347		5.361	5.369	5.358	5.360	5.364	5.362	5.360	5.362
hartree fock	ROHF		5.309	5.309	5.351	5.351	5.351	5.375	5.319	5.319			5.367	5.362	5.364	5.355	5.358	5.356	5.355
density functional	LSDA	7.003	6.856	6.856	6.874	6.881	6.881	6.923	6.852	6.852	6.880		6.874	6.877	6.898		6.865	6.896
	BLYP	6.345	6.351	6.351	6.348	6.331	6.331	6.379	6.307	6.307	6.330		6.329	6.333	6.293
	B1B95	6.099		6.149	6.200				6.197	6.197	6.192		6.198		6.188			6.201
	B3LYP	6.418	6.447	6.447	6.502	6.501	6.501	6.495	6.478	6.478	6.500		6.454	6.447	6.442	6.459	6.440	6.465	6.459
	B3LYPultrafine		6.447			6.501	6.501	6.495	6.478				6.454	6.447	6.465		6.440	6.465
	B3PW91	6.250	6.206	6.206	6.293	6.292	6.292	6.245	6.264	6.264	6.292		6.203	6.187	6.208
	mPW1PW91	6.175	6.190	6.190	6.261	6.239	6.260	6.342	6.233	6.233	6.238		6.328	6.172	6.330		6.320	6.331
	M06-2X	6.635	6.776	6.776	6.738	6.737	6.737	6.785	6.727	6.727	6.735		6.766	6.776	6.761		6.768	6.764
	PBEPBE	6.365	6.265	6.265	6.252	6.253	6.253	6.324	6.217	6.217	6.253		6.270	6.266	6.290		6.258	6.290
	PBEPBEultrafine		6.265			6.253	6.253	6.324	6.217				6.270	6.266	6.290		6.258	6.290
	PBE1PBE	6.208		6.211	6.283	6.282	6.282	6.362	6.253	6.253	6.282		6.346	6.346	6.201		6.336	6.234
	HSEh1PBE	6.230	6.213	6.213	6.287	6.286	6.286	6.292	6.217	6.217	6.286		6.253	6.238	6.217		6.232	6.255
	TPSSh		6.125	6.125	6.077	6.077	6.077	6.125	6.030		6.076		6.005	6.060	6.086		6.054	6.087
	wB97X-D			8.241		7.635		7.328		6.390			6.533	7.328	7.261			7.255
	B97D3		6.723			6.548		6.534		6.515		6.508	6.511		6.503			6.499
		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	4.642	5.772	5.772	5.862	5.886	5.885	5.984	5.515	5.515	5.926		5.933	6.020	6.065	6.082	6.012	6.076	6.089
	MP2=FULL	5.514	5.922	5.922	6.050	6.059	6.087	6.209	5.689	5.689	6.134		6.164	6.245	6.314	6.334	6.054	6.330	6.342
	ROMP2			5.772	5.871	5.897	5.897	5.997	5.514	5.514	5.931		5.936	6.023	6.080		6.017
	MP3					6.079		6.180					6.122	6.204	6.222
	MP3=FULL					6.185		6.303					6.260	6.329	6.357
	MP4		6.071			6.161				5.560			6.194	6.276	6.292		6.268	6.292
	MP4=FULL		6.136			6.273				5.724				6.415	6.463		6.216	6.467
	B2PLYP	6.068	6.200	6.200	6.263	6.270	6.270	6.343	6.111	6.111	6.284		6.306	6.346	6.361		6.339	6.365
	B2PLYP=FULL	6.104	6.253	6.253	6.331	6.342	6.342	6.424	6.176	6.176	6.358		6.392	6.430	6.443		6.365	6.457
Configuration interaction	CID		6.118	6.118	6.192	6.196			5.569
Configuration interaction	CISD		6.123	6.123	6.200	6.205			5.576
		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		6.123	6.123	6.200	6.205	6.205	6.298	5.576	5.576	6.223		6.242	6.312	6.321		6.304	6.325
	QCISD(T)					6.216							6.256	6.334	6.352		6.326	6.355
	QCISD(T)=FULL					6.314		6.437						6.472	6.503	6.504	6.273	6.510	6.505
	QCISD(TQ)							-86.225								-690.758			-520.020
	QCISD(TQ)=FULL					6.320		6.445						6.481	6.509	6.507	6.282	6.514	6.508
Coupled Cluster	CCD		6.118	6.118	6.192	6.196	6.196	6.284	5.569	5.569	6.212		6.225	6.292	6.302		6.285	6.303
	CCSD					6.205							6.243	6.312	6.321	6.325	6.304	6.324	6.325
	CCSD=FULL					6.255							6.324	6.397	6.404	6.399	6.203	6.409	6.400
	CCSD(T)					6.216							6.256	6.334	6.352	6.356	6.326	6.355	6.357
	CCSD(T)=FULL					6.314							6.393	6.471	6.503	6.503	6.272	6.509	6.504
		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	5.381		5.381		5.625	5.430			5.366
density functional	B3LYP	6.497		6.497		6.494	6.602			6.466
density functional	PBEPBE									6.295
Moller Plesset perturbation	MP2	5.957		5.957		6.045	6.096			6.069

	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 Sc (Scandium atom)