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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din6_s_c5/Au_Fe_N_din6_s_c5 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.04953067; eV
	16-Jul-2024	/M_Fe_N_din6_s_c5/Cd_Fe_N_din6_s_c5 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-607.43639823; eV
	16-Jul-2024	/M_Fe_N_din6_s_c5/Co_Fe_N_din6_s_c5 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.81366796; eV
	26-Aug-2024	geom2_aa_A_opt_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-6869.92976709; Eh
	26-Aug-2024	geom5_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.072784; Eh
	26-Aug-2024	geom171_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9638109; Eh
	26-Aug-2024	geom109_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3425805; Eh
	26-Aug-2024	geom171_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.778901; Eh
	6-Sep-2024	/PBE/Nb Nb09O27-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.63142418; Eh
	18-Jun-2024	/Transition_states/Rh/111 2212-2112	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 72481-72490 of 104157 (Search time: 0.09 seconds).