CCCBDB Ionization Energy page 2

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composite	G2	14.504
	G3	14.444
	G3B3	14.518
	G4	14.446
	CBS-Q	14.371

		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	12.274	14.291	14.153	14.378	14.185	14.185	14.190	14.192	14.192	13.974		14.155	14.164	13.986	13.928	14.091	13.949	13.921	13.941
density functional	LSDA	11.953		14.073	14.210	14.114	14.114	14.213	14.217	14.217	13.952		14.187	14.074	14.074		14.119	14.045
	BLYP	11.343	13.427	13.384	13.512	13.446	13.446	13.606			13.347		13.546	13.407	13.480
	B1B95	12.178		13.977	14.113	14.016	14.016	14.082	14.073	14.073	13.873		14.045	13.991	13.937		14.010	13.920
	B3LYP	11.944	13.977	13.923	14.065	13.976	13.976		14.072	14.072	13.849		14.040		13.950	13.928	14.016	13.947
	B3LYPultrafine		13.973										14.041
	B3PW91	12.162	14.097	14.038				14.132	14.131	14.131	13.931				13.996			13.973
	mPW1PW91	12.190	14.122	14.054	14.196	14.094	14.094	14.153	14.148	14.148	13.941		14.117	14.072	14.000		14.076	13.980
	M06-2X	12.356	14.350	14.274	14.433	14.317	14.317	14.372	14.371	14.371	14.148		14.344	14.259	14.216		14.264	14.185
	PBEPBE	11.565	13.594	13.540	13.668	13.593	13.593	13.705	13.681	13.681	13.477		13.650	13.564	13.564		13.641	13.570
	PBEPBEultrafine		13.589			13.589	13.589	13.701	13.681				13.649	13.557	13.563		13.635	13.568
	PBE1PBE	12.093		13.996	14.144	14.041	14.041	14.101	14.091	14.091	13.887		14.060	14.017	13.942		14.022	13.925
	HSEh1PBE	12.074	14.040	13.973	14.115	14.013	14.013	14.076	14.071	14.071	13.864		14.039	13.988	13.925		13.997	13.906
	TPSSh	11.904		13.826	13.955	13.868	13.868	13.930	13.937	13.937	13.734		13.906	13.844	13.801	13.761	13.858	13.788	13.764
	wB97X-D	12.266	14.254	14.185	14.325	14.216	14.216	14.259	14.259	14.259	14.058		14.229	14.192	14.112	14.074	14.181	14.081	14.074
	B97D3											13.642
		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		14.275	14.281	14.367	14.323	14.323	14.336	14.339	14.339	14.395		14.383	14.355	14.429	14.476	14.458	14.425	14.484
	MP2=FULL		14.269	14.273	14.360	14.315	14.315	14.329	14.328	14.328	14.389		14.372	14.351	14.415	14.466	14.447	14.402	14.466
	MP3					14.275		14.287					14.341	14.313	14.406
	MP3=FULL		14.278	14.231	14.357	14.265	14.265	14.278	14.279	14.279	14.360		14.328	14.306	14.387		14.401	14.368
	MP4		14.277			14.226				14.244			14.285	14.260	14.353		14.360	14.349
	MP4=FULL		14.270			14.216				14.230				14.253	14.335		14.347	14.321
	B2PLYP		14.118	14.068	14.213	14.118	14.118	14.186	14.178	14.178	14.047		14.170	14.105	14.114		14.179	14.110
	B2PLYP=FULL		14.117	14.065	14.211	14.115	14.115	14.184	14.175	14.175	14.045		14.167	14.104	14.110		14.176	14.104
	B2PLYP=FULLultrafine		14.114	14.062	14.209		14.113		14.175		14.044		14.166				14.173
Configuration interaction	CID		14.291	14.240	14.366	14.270			14.289
Configuration interaction	CISD		14.278	14.222	14.353	14.252			14.274
		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		14.276	14.220	14.352	14.252	14.252	14.265	14.273	14.273	14.335		14.316	14.288	14.375		14.376	14.359
	QCISD(T)					14.215			14.232				14.273	14.248	14.337		14.344	14.330
	QCISD(T)=FULL					14.205		14.221						14.241	14.320	14.398	14.331	14.304	14.393
	QCISD(TQ)					14.210		14.224						14.243	14.333	14.408	14.338	14.325	14.411
	QCISD(TQ)=FULL					14.200		14.215						14.237	14.316		14.325
Coupled Cluster	CCD		14.291	14.246	14.367	14.278	14.278	14.290	14.296	14.296	14.372		14.343	14.316	14.410		14.409	14.396
	CCSD					14.253					14.338		14.318	14.290	14.377	14.448	14.379	14.362	14.450
	CCSD=FULL					14.244					14.329		14.306	14.284	14.361	14.435	14.366	14.337	14.429
	CCSD(T)					14.215	14.215		14.232				14.274	14.249	14.339	14.414	14.344	14.332	14.418
	CCSD(T)=FULL					14.205							14.261	14.242	14.321	14.400	14.331	14.306	14.395
		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	14.540		14.442		14.460	14.378			13.971
density functional	B3LYP	14.200				14.055	14.065			13.919
	PBEPBE									13.535
	wB97X-D	14.437		14.356		14.398	14.325
Moller Plesset perturbation	MP2	14.506		14.431		14.386	14.367			14.417

	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 Ar2 (Argon diatomic)

Calculated Ionization Energy for Ar₂ (Argon diatomic)