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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom28_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9084565; Eh
	18-Jun-2024	/Transition_states/Co/0001 2223-2214+0011	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	6-Sep-2024	/PBE/Nb H4O2	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/NEB/H2O_e_H TS	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-319.04708927; eV
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/slab 0	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-320.75827180; eV
	6-Sep-2024	/PBE/V V08O24-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-10.62823864; Eh
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/COOH sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-346.93331328; eV
	1-May-2024	/Ag/111/Cs_3_H2O/NEB/H2O_e_H neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-234.97792627; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Zn_Fe_N_din6_s_c4_0123 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-609.57315385; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Ag_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	-	-610.10576225; eV

Results 71401-71410 of 104445 (Search time: 0.063 seconds).