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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-May-2016/full_capsule_optimisations C90_ABSASerapian, StefanoADF; 2013; 01Geometry optimizationDFTTZP-88.90410014; Eh
thumbnail.jpeg10-May-2016/single_point_half_capsules C60_AAAA_half2Serapian, StefanoADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg10-May-2016/single_point_half_capsules C70_ABSA_half1Serapian, StefanoADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg10-May-2016/empty_capsules_single_point C60_AAAASerapian, StefanoADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg29-Mar-2017NR-fragsNbSerapian, StefanoADF; 2016Single pointDFT--
thumbnail.jpeg29-Mar-2017NR-fragsNb_Region1Serapian, StefanoADF; 2016Single pointDFTTZP-
thumbnail.jpeg29-Mar-2017NR-fragsNb_Region2Serapian, StefanoADF; 2016Single pointDFTTZP-
thumbnail.jpeg29-Mar-2017Cs-Nb6_Serapian, StefanoADF; 2016Geometry optimizationDFTTZP-
thumbnail.jpeg29-Mar-2017Frags_Nb_region1Serapian, StefanoADF; 2016Single pointDFTTZP-
thumbnail.jpeg29-Mar-2017Frags_Nb_region2Serapian, StefanoADF; 2016Single pointDFTTZP-
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