10.26165/JUELICH-DATA/UHTXCG Arefi, Hadi H.0000-0003-4232-5076(Forschungszentrum Jülich GmbH)Corken, Daniel(University of Warwick)Tautz, F. Stefan0000-0003-3583-2379(Forschungszentrum Jülich GmbH)Maurer, Reinhard J.0000-0002-3004-785X(University of Warwick)Wagner, Christian0000-0002-2117-6289(Forschungszentrum Jülich GmbH) Jülich DATA 2022 This data set contains computational data (atomic structures, potential energy profiles) used in our DFT study "Design Principles for Metastable Standing Molecules" DOI 10.1021/acs.jpcc.2c01514 Wagner, Christian(Forschungszentrum Jülich GmbH)