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Showing results 5894 to 5913 of 25648 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-May-2016	/full_capsule_optimisations C78_AAAA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-84.90622719; Eh
10-May-2016	/full_capsule_optimisations C78_AASB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-84.91570571; Eh
10-May-2016	/full_capsule_optimisations C78_ABAB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-84.93304813; Eh
10-May-2016	/full_capsule_optimisations C78_ABSA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-84.90949750; Eh
10-May-2016	/full_capsule_optimisations C78_SBSB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-84.93316237; Eh
10-May-2016	/full_capsule_optimisations C84_AAAA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-86.92767177; Eh
10-May-2016	/full_capsule_optimisations C84_AASB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-86.93607309; Eh
10-May-2016	/full_capsule_optimisations C84_ABAB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-86.95232326; Eh
10-May-2016	/full_capsule_optimisations C84_ABSA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-86.93645548; Eh
10-May-2016	/full_capsule_optimisations C84_SBSB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-86.95682022; Eh
10-May-2016	/full_capsule_optimisations C90_AAAA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-88.87984307; Eh
10-May-2016	/full_capsule_optimisations C90_AASB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-88.89612694; Eh
10-May-2016	/full_capsule_optimisations C90_ABAB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-88.91908123; Eh
10-May-2016	/full_capsule_optimisations C90_ABSA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-88.90410014; Eh
10-May-2016	/full_capsule_optimisations C90_SBSB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-88.92569861; Eh
9-Aug-2020	Full_system	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Minimum	ONIOM; B97D; --mm	6-31+G DUMMY MIXED*	-1363.40420283; Eh
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	-	-

Showing results 5894 to 5913 of 25648 < previous next >