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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom120_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0115679; Eh
	26-Aug-2024	geom19_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4076503; Eh
	26-Aug-2024	geom34_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3487931; Eh
	6-Sep-2024	/BP86/Mo Mo09O37-16H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2023	/Adsorptions/Cu-Zn₄ZrOx/H₂-Cu-Zn₄ZrOx-configurations H₂-Cu-Zn₄ZrOx-conf1	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1744.41665994; eV
	16-Jul-2024	/M_Fe_N_din6_s_c0/Cd_Fe_N_din6_s_c0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-608.83674001; eV
	16-Jul-2024	/M_Fe_N_din6_s_c0/Cd_Fe_N_din6_s_c0 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-608.84812144; eV
	16-Jul-2024	/M_Fe_N_din6_s_c0/Cd_Fe_N_din6_s_c0 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-608.83678483; eV
	25-Jun-2024	/Intermediates/Pt/100 C4H9NO_10	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-360.94477400; eV
	25-Jun-2024	/Intermediates/Ag/111 O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 53061-53070 of 104124 (Search time: 0.038 seconds).