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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_as/M_Fe_N_din6_as_c0/Ni_Fe_N_din6_as_c0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-634.73055144; eV
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c2_01/Rh_Fe_N_din6_s_c2_01 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.26234126; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c0/Ni_Fe_N_din6_as_c0 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-634.73853386; eV
	30-Aug-2025	TS(I-S1)-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.36670485; Eh
	26-Feb-2025	/single_point_recalculations_Eel/T75 Mo08O35-14H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T75 Mo08O35-15H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T75 Mo08O35-13H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T75 Mo08O26-2H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T75 Mo08O26-1H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	6-Sep-2024	/B3LYP/Ta Ta04O13-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-

Results 4471-4480 of 101953 (Search time: 0.005 seconds).