Data used in: Design Principles for Metastable Standing Moleculeshttps://doi.org/10.26165/JUELICH-DATA/UHTXCGArefi, Hadi H.Corken, DanielTautz, F. StefanMaurer, Reinhard J.Wagner, ChristianJülich DATA2022-03-312025-01-16T15:19:50ZThis 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.2c01514ChemistryPhysicsdensity functional theory, standing molecules, scanning probe microscopyEnglishHadi H. Arefi, Daniel Corken, F. Stefan Tautz, Reinhard J. Maurer, and Christian Wagner, Design Principles for Metastable Standing Molecules, J. Phys. Chem. C 2022 DOI: 10.1021/acs.jpcc.2c01514, doi, 10.1021/acs.jpcc.2c01514, https://doi.org/10.1021/acs.jpcc.2c01514Wagner, Christian2022-03-31Relaxed atomic structure data obtained by density functional theory (DFT)CCBY