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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_c3_124/Zn_Fe_N_din6_as_c3_124 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-630.25969641; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c0/Co_Fe_N_din6_as_c0 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-636.18082524; eV
	30-Aug-2025	TS(S7-III)-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.39943856; Eh
	30-Aug-2025	TS(S10´-S10)-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.39828952; Eh
	30-Aug-2025	TS(V-S3)-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.36110535; Eh
	30-Aug-2025	TS(V-S2)-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.37800357; Eh
	19-Mar-2026	/SiW Si01W11O39-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.09738608; Eh
	19-Mar-2026	/SiW Si00W03O11-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.90089252; Eh
	19-Mar-2026	/SiW Si00W03O10-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.31338561; Eh
	6-Sep-2024	/B3LYP/Nb Nb24O72-10H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-

Results 83781-83790 of 104124 (Search time: 0.051 seconds).