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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom58_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6440721; Eh
	26-Aug-2024	geom28_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.587644; Eh
	6-Sep-2024	/PBE/Nb H3O	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/NEB/H2O_e_H sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-319.10040247; eV
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/slab sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-320.84743946; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Au_Fe_N_din6_s_c4_0124 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.39238609; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Ag_Fe_N_din6_s_c4_0124 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.12102712; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Au_Fe_N_din6_s_c4_0124 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.39356528; eV
	26-Aug-2024	geom58_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0747497; Eh
	26-Aug-2024	geom106_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4048991; Eh

Results 76581-76590 of 104126 (Search time: 0.045 seconds).