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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom57_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4072301; Eh
	6-Sep-2024	/PBE/V V04O12-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.32212487; Eh
	18-Jun-2024	/Transition_states/Co/0001 2322-2213+0111	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Co/0001 2122-2011+0111	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Ag_Fe_N_din6_s_c4_0123 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-609.62308122; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Ag_Fe_N_din6_s_c4_0123 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.61762222; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Ag_Fe_N_din6_s_c4_0123 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.62833266; eV
	23-Jul-2025	/TiO2(110)/Oximes/Formaldoxime/bridge_Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1115.00528253; eV
	26-Aug-2024	geom56_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7287198; Eh
	26-Aug-2024	geom165_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6397047; Eh

Results 74281-74290 of 104126 (Search time: 0.046 seconds).