CCCBDB Ionization Energy page 2

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composite	G2	12.343
	G3	12.305
	G3B3	12.521
	G4	12.392
	CBS-Q	12.326

		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	11.408	11.921	11.921	11.844	11.777							11.525							11.481
density functional	BLYP	11.766	12.254	12.254	12.208	12.174	12.118	12.207	12.283	12.216	12.081			12.064	12.215
	B1B95	12.067	12.499	12.499	12.445	12.419	12.193	12.388	12.449	12.365	12.302			12.263	12.353	12.360	12.297
	B3LYP	12.082	12.563	12.563	12.505		12.406	12.468	12.540	12.462	12.362			12.335	12.455	12.461	12.391	12.455	12.461
	B3LYPultrafine					12.474
	B3PW91	12.105	12.566	12.566	12.495	12.457	12.383	12.423	12.487	12.400	12.334			12.300	12.384
	mPW1PW91	12.096	12.558	12.558	12.485	12.445	12.365	12.406	12.469	12.378	12.313			12.284	12.360
	M06-2X			12.661
	PBEPBE	11.847	12.347	12.347	12.289	12.247	12.180	12.251	12.316	12.238	12.138			12.120	12.230	12.236			12.236
	TPSSh					12.405		12.371			12.280				12.370
	wB97X-D			12.584		12.485		12.452		12.430			12.432	12.281	12.406			12.408
	B97D3		12.398			12.292		12.290		12.276		12.276	12.285		12.268			12.270
		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	11.588	12.374	12.374	12.324	12.399			12.422		12.460		12.409
	MP2=FULL	11.589	12.375	12.375	12.325	12.365			12.408		12.483
	MP3					12.328		12.419
	MP3=FULL					12.331		12.403
	MP4		12.393			12.365
	B2PLYP														12.480
Configuration interaction	CID		12.338	12.338	12.282	12.282			12.309
Configuration interaction	CISD		12.330	12.330	12.274	12.282			12.308
		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		12.373	12.373	12.322	12.338			12.373
Quadratic configuration interaction	QCISD(T)					12.345
Coupled Cluster	CCD		12.383	12.383	12.332	12.339			12.375		12.453
	CCSD					12.332
	CCSD(T)=FULL					-2.828
		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	11.762		11.802		11.860	11.864			11.486
density functional	B3LYP	12.373	12.331		12.437	12.502	12.500			12.456
density functional	PBEPBE									12.232
Moller Plesset perturbation	MP2	12.213	12.251	12.289	12.349	12.328	12.331			12.549

	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 CH4 (Methane)

Calculated Ionization Energy for CH₄ (Methane)