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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom5_aa_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6868.1317216; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c4_0134/Cu_Fe_N_din6_s_c4_0134 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.49295879; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0134/Fe_Fe_N_din6_s_c4_0134 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.29664282; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0134/Cu_Fe_N_din6_s_c4_0134 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.54410511; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0134/Co_Fe_N_din6_s_c4_0134 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.92752833; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0134/Cu_Fe_N_din6_s_c4_0134 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.49296751; eV
	26-Aug-2024	geom59_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5293357; Eh
	26-Aug-2024	geom107_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3467509; Eh
	30-Apr-2024	Complex-1a	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-3038.4371745; Eh
	30-Apr-2024	A-1a	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	DEF2TZVP	-1456.4804449; Eh

Results 74801-74810 of 104126 (Search time: 0.051 seconds).