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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo04O18-7H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo04O18-8H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo05O16-0H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo05O16-1H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g_v2/Os_Fe_N_din4_x2_c2_g_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-640.14514766; eV
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Os_Fe_N_din6_s_c3_012 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.09977346; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c1_1/Rh_Fe_N_din6_as_c1_1 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-635.76011126; eV
	30-Aug-2025	TS(VI-S9)-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.61557263; Eh
	30-Aug-2025	TS(VI-S8)-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.62255321; Eh
	6-Sep-2024	/M06L/Mo Mo04O18-7H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 3651-3660 of 101953 (Search time: 0.005 seconds).