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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	carbonate_raman	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	TZP	-
27-Mar-2017	formate_raman	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	TZP	-
13-Dec-2016	fullcapsule_CH2CHCOO	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	fullcapsule_CH3COO	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	fullcapsule_CO3	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	fullcapsule_H2PO2	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	fullcapsule_HCO3	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	fullcapsule_HCOO	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	fullcapsule_HSO4	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	fullcapsule_SeO4	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	fullcapsule_SO3	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	fullcapsule_SO4	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
27-Mar-2017	HCO3_raman	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	TZP	-
27-Mar-2017	Linker_frec	Melgar, Dolores	ADF; 2012; 01	Frequencies	DFT	TZP	-
27-Mar-2017	Linker_opt	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
27-Mar-2017	linker_pent_IR	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
27-Mar-2017	Linker_pent_opt	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
27-Mar-2017	Linker_pent_raman	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	TZP	-
27-Mar-2017	linker_pent_raman	Melgar, Dolores	ADF; 2010; 01	Single point	DFT	TZP	-509.10308446; eV
27-Mar-2017	linker_pentagon_IR	Melgar, Dolores	ADF; 2012; 01	Frequencies	DFT	TZP	-

Showing results 1 to 20 of 82 next >