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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pOMePh_Bpin/pNMe2_PhI Cu_Phen_pOMePh_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1492.29686694; Eh
	23-Sep-2022	/pOMePh_Bpin/pNMe2_PhI/large_basis_sets pOMePh-pNMe2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-712.028278; Eh
	23-Sep-2022	/pNO2Ph_Bpin/pNO2_PhI pNO2Ph-pNO2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-872.333427504; Eh
	23-Sep-2022	/pNMe2_Bpin/pNO2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1582.23545164; Eh
	23-Sep-2022	/pNO2Ph_Bpin/pNO2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1652.77300852; Eh
	23-Sep-2022	/pNO2Ph_Bpin/PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1448.26428470; Eh
	24-Oct-2022	/Co dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-14.76599008; eV
	24-Oct-2022	/Co sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-14.76887857; eV
	23-Sep-2022	/pNMe2_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pNMe2PhpNMe2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1796.5894296; Eh
	23-Sep-2022	/pNMe2_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pNMe2Ph_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1796.4873695; Eh

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