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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/PhI/large_basis_sets Cu_Phen_pOMePh_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1643.0160254; Eh
	23-Sep-2022	/pOMePh_Bpin/PhI/large_basis_sets Cu_Phen_pOMePh	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1115.4747366; Eh
	23-Sep-2022	/pOMePh_Bpin/pNMe2_PhI pOMePh-pNMe2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-711.826883473; Eh
	23-Sep-2022	/pOMePh_Bpin/pNMe2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1492.25474773; Eh
	23-Sep-2022	/pNO2Ph_Bpin/PhI pNO2Ph-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-667.829349951; Eh
	24-Oct-2022	/Co rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-14.77168146; eV
	18-Jun-2024	/Transition_states/Os/0001 2121-2111+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	23-Sep-2022	/pNMe2_Bpin/pNMe2_PhI Cu_Phen_pNMe2PhpNMe2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1511.85359474; Eh
	23-Sep-2022	/pNMe2_Bpin/pNMe2_PhI Cu_Phen_pNMe2Ph_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1511.74459457; Eh
	23-Sep-2022	/pNMe2_Bpin/PhI Cu_Phen_F_pNMe2PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1488.61246859; Eh

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