CCCBDB Ionization Energy page 2

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composite	G2	15.321
	G3	15.273
	G3B3	15.262
	G3MP2	15.307
	G4	15.302
	CBS-Q	15.322

		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		14.529	14.529	14.614	14.614	14.471	14.471	14.487	14.322	14.471		14.330	14.249	14.303	14.309	14.222	14.303	14.308	14.303	14.303
density functional	LSDA	15.278	15.457	15.457	15.556	15.556	15.478	15.478	15.472	15.376	15.478		15.382	15.283	15.360		15.269	15.358		15.360
	BLYP	15.059	15.192	15.192	15.290	15.290	15.213	15.213	15.240	15.148	15.213		15.153	14.990	15.138		14.997	15.138		15.138
	B1B95		15.257	15.257	15.349	15.349	15.429	15.248	15.349	15.155	15.248		15.161	15.032	15.142		15.025	15.142
	B3LYP		15.452	15.452	15.546	15.546	15.455	15.455	15.473	15.366	15.455		15.372	15.233	15.354	15.361	15.228	15.353	15.361	15.354
	B3LYPultrafine		15.452			15.546	15.455	15.455	15.473				15.371	15.233	15.354		15.228	15.353
	B3PW91		15.389	15.389	15.474	15.474	15.373	15.373	15.388	15.271	15.373		15.276	15.170	15.256		15.159	15.255		15.256
	mPW1PW91		15.299	15.305	15.389	15.383	15.277	15.277	15.302	15.185	15.283		15.191	15.080	15.164		15.078	15.169		15.164
	M06-2X		15.335	15.335	15.400	15.400	15.328	15.328	15.338	15.243	15.328		15.248	15.137	15.228		15.127	15.227
	PBEPBE	14.942	15.081	15.081	15.169	15.169	15.080	15.080	15.110	15.006	15.080		15.011	14.887	14.994		14.887	14.993		14.994
	PBEPBEultrafine		15.081			15.169	15.080	15.080	15.110				15.011	14.887	14.994		14.887	14.993
	PBE1PBE		15.209	15.209	15.292	15.292	15.377	15.187	15.211	15.089	15.187		15.095	14.992	15.074		14.981	15.073
	HSEh1PBE		15.208	15.208	15.292	15.292	15.190	15.190	15.212	15.091	15.190		15.097	14.992	15.204		14.981	15.076
	TPSSh		15.508	15.508	15.586	15.586	15.477	15.477	15.495		15.477		15.378	15.291	15.356		15.281	15.355
	wB97X-D			15.356		15.446		15.342		15.231			15.238	15.219	15.215			15.216
	B97D3		15.377			15.477		15.382		15.277		15.269	15.285		15.263			15.261
		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		15.066	15.066	15.145	15.145	15.291	15.291	14.983	15.137	15.291		15.138	15.027	15.235	15.213		15.260	15.217
	MP2=FULL		14.958	14.958	15.045	15.045	15.303	15.303	14.914	15.195	15.303		15.192	15.040		15.213	14.973	15.242
	MP3					15.238		15.341					15.251	15.147	15.324
	MP3=FULL					15.238		15.341					15.251	15.147	15.324
	MP4		15.199			15.285				15.290			15.293	15.192	15.366		15.197	15.372
	MP4=FULL		15.199			15.285				15.290				15.192	15.366		15.197	15.372
	B2PLYP		15.350	15.350	15.434	15.434	15.306	15.307	15.224	15.303	15.306		15.318		15.359
	B2PLYP=FULL		15.282	15.282	15.373	15.372		15.408	15.268
	B2PLYP=FULLultrafine		15.282	15.282	15.373				15.268
Configuration interaction	CID		15.220	15.220	15.305	15.305			15.195
Configuration interaction	CISD			15.223	15.308	15.308			15.199
		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		15.224	15.223	15.308	15.308	15.399	15.399	15.199	15.309	15.399		15.311	15.212	15.384		15.216	15.391
	QCISD(T)					15.308			15.199				15.311	15.212	15.384		15.216	15.391
	QCISD(T)=FULL					15.308		15.399						15.212	15.384	15.416	15.216	15.391	15.418
Coupled Cluster	CCD		15.220	15.220	15.305	15.305	15.393	15.393	15.195	15.303	15.393		15.306	15.207	15.380		15.212	15.387
	CCSD					15.308					15.400		15.311	15.212	15.384	15.416	15.216	15.391	15.418
	CCSD=FULL					15.308					15.400		15.311	15.212	15.384	15.416	15.216	15.391	15.418
	CCSD(T)					15.308	15.399	15.399	15.199		15.399		15.311	15.212	15.384	15.416	15.216	15.391	15.418
	CCSD(T)=FULL					15.308							15.311	15.212	15.384	15.416	15.216	15.391	15.418
		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	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	14.546	14.546	14.487	14.487	14.546	14.546			14.303
density functional	B3LYP	15.470	15.470	15.473	15.473	15.470	15.470			15.354
density functional	PBEPBE									14.994
Moller Plesset perturbation	MP2	15.070	15.070	14.982	14.982	15.070	15.070			15.245

	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 H2 (Hydrogen diatomic)

Calculated Ionization Energy for H₂ (Hydrogen diatomic)