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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 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-634.73853386; eV
	19-Mar-2026	/AsMoW As01Mo04W08O40-0H-iso-321878161	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.66933259; Eh
	19-Mar-2026	/AsMoW As01Mo06W03O31-3H-iso-122691	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-12.48776917; Eh
	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
	30-Aug-2025	TS(I-II)-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.37935823; Eh
	30-Aug-2025	S10´-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.40177191; Eh
	30-Aug-2025	S10-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.45144369; Eh
	30-Aug-2025	S9-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.45928327; Eh
	6-Sep-2024	/B3LYP/Ta Ta05O16-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Ta Ta06O19-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-

Results 85621-85630 of 104079 (Search time: 0.049 seconds).