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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom76_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0187298; Eh
	25-Jun-2024	/Intermediates/Ru/10m10 H2O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	10-Nov-2022	/M_N_din6_as_c2_14/Fe_N_din6_as_c2_14 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.71054132; eV
	10-Nov-2022	/M_N_din6_as_c2_14/Ni_N_din6_as_c2_14 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.46181961; eV
	15-Nov-2023	SP_M4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-908.9744363; Eh
	26-Aug-2024	geom206_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	-	-
	16-Feb-2023	/M_S_din6_as_c2_15/Rh_S_din6_as_c2_15 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.73583150; eV
	14-Feb-2023	/P_din4_x2_c0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-598.61572821; eV
	14-Feb-2023	/P_din4_x2_c1_a dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-602.60825474; eV
	19-Jan-2022	/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-400.91097285; eV

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