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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-May-2016/full_capsule_optimisations C78_AAAASerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-84.90622719; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C78_AASBSerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-84.91570571; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C78_ABABSerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-84.93304813; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C78_ABSASerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-84.90949750; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C78_SBSBSerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-84.93316237; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C84_AAAASerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-86.92767177; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C84_AASBSerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-86.93607309; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C84_ABABSerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-86.95232326; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C84_ABSASerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-86.93645548; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C84_SBSBSerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-86.95682022; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C90_AAAASerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-88.87984307; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C90_AASBSerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-88.89612694; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C90_ABABSerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-88.91908123; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C90_ABSASerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-88.90410014; Eh
thumbnail.jpeg10-May-2016/full_capsule_optimisations C90_SBSBSerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-88.92569861; Eh
thumbnail.jpeg9-Aug-2020Full_systemFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; B97D; --mm6-31+G* DUMMY MIXED-1363.40420283; Eh
thumbnail.jpeg13-Dec-2016fullcapsule_CH2CHCOOMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016fullcapsule_CH3COOMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016fullcapsule_CO3Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016fullcapsule_H2PO2Melgar, DoloresADF; 2012; 01Single pointDFT--