CCCBDB Ionization Energy page 2

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semi-empirical	PM3
semi-empirical	PM6
composite	G1	5.344
	G2MP2	5.344
	G2	5.344
	G3	5.397
	G3B3	5.399
	G3MP2	5.394
	G4	5.408

		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
hartree fock	HF	4.900	5.290	5.290	5.327	5.347	5.329	5.334	5.339	5.339	5.328	5.339	5.338	5.342	5.342	5.342	5.343	5.342	5.342	5.343	5.342
hartree fock	ROHF		5.290	5.290	5.327	5.329	5.329	5.334	5.338	5.338					5.342	5.342	5.342	5.342	5.342	5.342
density functional	LSDA	5.456	5.804	5.804	5.859	5.862	5.862	5.866	5.868	5.868	5.875	5.869	5.869	5.880	5.858	5.876	5.879	5.858	5.876	5.879
	BLYP	5.168	5.494	5.494	5.515	5.518	5.518	5.524	5.515	5.515	5.527	5.516	5.516	5.528	5.512	5.523	5.526	5.512	5.524	5.526
	B1B95	5.080	5.420	5.420	5.454	5.465	5.465	5.469	5.450	5.450	5.459	5.446	5.451	5.469	5.462	5.465	5.462	5.466	5.466	5.463
	B3LYP	5.264	5.587	5.587	5.616	4.013	5.618	5.622	5.616	5.616	5.623	5.617	5.617	5.626	5.614	5.623	5.625	5.614	5.623	5.625
	B3LYPultrafine	5.264	5.587	5.587	5.616	5.618	5.618	5.622	5.616	5.616	5.623	5.617	5.617	5.626	5.614	5.623	5.625	5.614	5.623	5.625
	B3PW91	5.169	5.508	5.508	5.558	5.562	5.562	5.565	5.557	5.557	5.566	5.557	5.557	5.567	5.561	5.565	5.566	5.562	5.565	5.567
	mPW1PW91	5.171	5.511	5.522	5.562	5.555	5.555	5.559	5.550	5.561	5.569	5.562	5.562	5.572	5.567	5.570	5.571	5.567	5.571	5.571
	M06-2X	5.076	5.351	5.351	5.402	5.781	5.410	5.421	5.405	5.405	5.417	5.406	5.406	5.418	5.406	5.403	5.411	5.408	5.405	5.411
	PBEPBE	5.186	5.539	5.539	5.573	5.579	5.579	5.583	5.571	5.571	5.585	5.572	5.572	5.586	5.576	5.583	5.584	5.576	5.583	5.584
	PBEPBEultrafine	5.186	5.539	5.539	5.573	5.579	5.579	5.583	5.571	5.571	5.585	5.572	5.572	5.586	5.576	5.583	5.584	5.576	5.583	5.584
	PBE1PBE	5.165	5.518	5.518	5.558	5.563	5.563	5.566	5.557	5.557	5.566	5.557	5.557	5.569	5.563	5.567	5.568	5.563	5.567	5.568
	HSEh1PBE	5.159	5.402	5.511	5.550	5.555	5.555	5.558	5.549	5.549	5.557	5.549	5.549	5.561	5.555	5.443	5.559	5.555	5.559	5.559
	TPSSh					5.490		5.493			5.494					5.494
	wB97X-D			5.308		5.368		5.372		5.358				5.376	5.372	5.371			5.371
	B97D3		5.270			5.328		5.332		5.312		5.313		5.338		5.327			5.328
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Moller Plesset perturbation	HF MP2	4.900	5.290	5.290	5.327	5.329	5.329	5.334	5.339	5.339	5.328	5.339	5.339	5.342	5.342	5.342	5.343	5.342	5.342	5.343
	MP2=FULL	4.901	5.293	5.293	5.330	5.331	5.331	5.337	5.349	5.349	5.330	5.352	5.352	5.343	5.344	5.351	5.364	5.344	5.351	5.364
	HF ROMP2	4.900	5.290	5.290	5.327	5.329	5.329	5.334	5.338	5.338	5.328				5.342	5.342		5.342
	HF MP3					5.329
	MP3=FULL					5.332		5.338
	HF MP4		5.295			5.333				5.339						5.347
	MP4=FULL	4.903	5.294	5.294	5.331	5.332	5.332	5.338	5.352	5.352	5.331	5.355	5.355	5.343	5.345	5.353	5.369	5.345	5.353	5.369
	B2PLYP					5.460
Configuration interaction	HF CID		5.299	5.299	5.334	5.336			5.347
Configuration interaction	HF CISD		5.299	5.299	5.334	5.336			5.347
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Quadratic configuration interaction	HF QCISD		5.299	5.299	5.334	5.336	5.336	5.342	5.347	5.339	5.328				5.342	5.350		5.342	5.342
Quadratic configuration interaction	HF QCISD(T)					5.333									5.342	5.342
Coupled Cluster	HF CCD		5.299	5.299	5.334	5.336	5.336	5.342	5.347	5.339	5.328				5.342	5.342		5.342	5.342
	HF CCSD					5.333									5.342	5.342
	CCSD=FULL	4.903	5.294	5.294	5.331	5.332	5.332	5.338	5.352	5.352	5.331	5.355	5.355	5.343	5.345	5.352	5.369	5.345	5.353	5.369
	HF CCSD(T)					5.333									5.346	5.347	5.347	5.346	5.347	5.347
	CCSD(T)=FULL					5.337									5.349	5.357	5.374	5.350	5.358	5.374
		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)	6-311+G(3df,2pd)	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					5.327	5.327			5.342
density functional	LSDA					5.844	5.866
	BLYP					5.501	5.516
	B1B95					5.461	5.462
	B3LYP					5.601	5.613			5.626
	B3LYPultrafine					5.601	5.613
	B3PW91					5.557	5.561
	mPW1PW91					5.563	5.567
	M06-2X					5.391	5.397
	PBEPBE					5.573	5.581			5.586
	PBEPBEultrafine					5.573	5.581
	PBE1PBE					5.558	5.563
	HSEh1PBE					5.550	5.554
Moller Plesset perturbation	MP2	5.334	5.334	5.334	5.334	5.327	5.327			5.342
	MP2=FULL					5.329	5.326
	MP4=FULL					5.330	5.325
Coupled Cluster	CCSD=FULL					5.330	5.325

	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 Li (Lithium atom)