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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pNMe2_Bpin/pMe_PhI Cu_Phen_pNMe2Ph_pMePhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1417.08469528; Eh
	23-Sep-2022	/pNO2Ph_Bpin/pNMe2_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G* GEN*	-1867.01522828; Eh
	23-Sep-2022	/pOMePh_Bpin/PhI Cu_Phen_F_pOMePhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1469.15838159; Eh
	23-Sep-2022	/pNMe2_Bpin/PhI/large_basis_sets Cu_Phen_pNMe2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1134.9253168; Eh
	23-Sep-2022	/pOMePh_Bpin/PhI Cu_Phen_pOMePh_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1358.31388571; Eh
	23-Sep-2022	/pOMePh_Bpin/PhI Cu_Phen_pOMePh	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1115.22083881; Eh
	23-Sep-2022	/pOMePh_Bpin/PhI/large_basis_sets TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1469.5003112; Eh
	26-Dec-2022	/NLE Cu1_heterocoupled	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2343.11919932; Eh
	23-Sep-2022	/pNMe2_Bpin/pMe_PhI/large_basis_sets Cu_Phen_pNMe2PhpMePh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1701.9056083; Eh
	23-Sep-2022	/pNMe2_Bpin/pMe_PhI/large_basis_sets Cu_Phen_pNMe2Ph_pMePhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1701.8004341; Eh

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