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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Mar-2023	io_azido_gd3bj	Nieto Rodríguez, Marc	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-526.4060874; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c2_01/Fe_Fe_N_din6_s_c2_01 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.45207430; eV
	24-Mar-2023	io_met_ethynyl_cage_gd3bj	Nieto Rodríguez, Marc	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6930.8342969; Eh
	24-Mar-2023	io_met_azido_cage_gd3bj	Nieto Rodríguez, Marc	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-7184.3979015; Eh
	24-Mar-2023	io_met_cage_gd3bj	Nieto Rodríguez, Marc	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6131.4375591; Eh
	24-Mar-2023	io_ethynyl_gd3bj	Nieto Rodríguez, Marc	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-399.6286539; Eh
	14-Jun-2024	/Au25_clusters/Au25_react Au24Cus_SH-00_CO2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-500.70805502; eV
	14-Jun-2024	/Au25_clusters/Au25_react Au24Cus_SH-00_CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	19-Mar-2026	/VMo V01Mo11O39-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.32304486; Eh
	19-Mar-2026	/AsW As01W00O04-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.54599137; Eh

Results 49091-49100 of 104124 (Search time: 0.03 seconds).