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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Jun-2024	/Benchmark_adcluster_sites 5-6A-on100-ensemble_fixed-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	7-Jun-2024	/Benchmark_adcluster_sites 5-6A-on100-adcluster_fixed-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	23-Sep-2022	/pMe_Bpin/PhI/large_basis_sets Cu_Phen_F_pMePhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1394.2919446; Eh
	23-Sep-2022	/Ph_Bpin/pNO2_PhI Cu_Phen_pNO2PhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1448.40544025; Eh
	23-Sep-2022	/Ph_Bpin/pNO2_PhI Cu_Phen_Ph_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1448.29338434; Eh
	23-Sep-2022	/pMe_Bpin/PhI/large_basis_sets Cu_Phen_pMePh	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1040.2427396; Eh
	23-Sep-2022	/Ph_Bpin/pNO2_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1733.0007801; Eh
	23-Sep-2022	/Ph_Bpin/pNO2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1448.26172910; Eh
	4-Sep-2023	m062xSP_H5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P) SDD GENECP	-1139.5329903; Eh
	26-Dec-2022	/NLE LCu1HFIP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2058.91858131; Eh

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