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Browsing by Author Melgar, Dolores

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Mar-2017	linker_pentagon_opt	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
27-Mar-2017	linker_raman	Melgar, Dolores	ADF; 2010; 01	Frequencies	DFT	TZP	-
15-Dec-2016	Mo132_(mu-S)2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_CH2CHCOO	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_CH3COO	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_CO3	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_H2PO2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_HCO3	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_HCOO	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_HSO4	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_muO2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_muO_muS	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_SeO4	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	TZP	-
15-Dec-2016	Mo132_SO3	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	TZP	-
15-Dec-2016	Mo132_SO4	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
27-Mar-2017	Mo7O24_opt	Melgar, Dolores	ADF; 2010; 01	Geometry optimization	DFT	TZP	-276.35762982; eV
27-Mar-2017	Mo7O24_raman	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	TZP	-
27-Mar-2017	Mo7O24_red_opt	Melgar, Dolores	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Structure	RBP86	-	-2281.38519234; Eh
27-Mar-2017	Mo7O24_red_raman	Melgar, Dolores	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RBP86	-	-2281.38519234; Eh
13-Dec-2016	negativemodel_A	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-

Showing results 21 to 40 of 82 < previous next >