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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2024	A17	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G LANL2DZ GENECP*	-516.720817530; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c1/Ag_Fe_N_din6_s_c1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.67737777; eV
	16-Jul-2024	/M_Fe_N_din6_s_c0/Zn_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	-	-610.19560894; eV
	14-Jun-2024	/Au25_clusters/Au25 Au23Ag2ks_SH-t	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	14-Jun-2024	/Au25_clusters/Au25 Au23Ag2ks_00-tc	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	26-Mar-2024	L1TSA5endo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1747.76710188; Eh
	26-Mar-2024	L1TSA6endo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1747.79851241; Eh
	26-Mar-2024	L1TSA5exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1747.75208600; Eh
	18-Jun-2024	/Transition_states/Cu/111 2222-1211+1011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Jun-2024	/Intermediates/Ag/111 C2H6O	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 52751-52760 of 104124 (Search time: 0.035 seconds).