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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pNMe2_Bpin/pNO2_PhI Cu_Phen_pNMe2Ph_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1582.26956022; Eh
	23-Sep-2022	/pMe_Bpin/PhI/large_basis_sets Cu_Phen_pMePhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1567.8886894; Eh
	23-Sep-2022	/pMe_Bpin/PhI/large_basis_sets Cu_Phen_pMePh_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1567.7840297; Eh
	23-Sep-2022	/pMe_Bpin/PhI/large_basis_sets pMePh-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-502.7813842; Eh
	23-Sep-2022	/pMe_Bpin/PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1567.7504694; Eh
	24-Oct-2022	/Cd dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2.46396948; eV
	4-Sep-2023	m062x_NBO_H4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P) SDD GENECP	-1139.5329903; Eh
	25-Jun-2024	/Intermediates/Rh/110 CH4_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	23-Sep-2022	/pNMe2_Bpin/pF_PhI/large_basis_sets Cu_Phen_pNMe2PhpFPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1761.8442189; Eh
	23-Sep-2022	/pNMe2_Bpin/pF_PhI/large_basis_sets Cu_Phen_pNMe2Ph_pFPhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1761.7362816; Eh

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