Data used in: Design Principles for Metastable Standing Moleculesdoi:10.26165/JUELICH-DATA/UHTXCGJülich DATA2022-03-313Arefi, Hadi H.; Corken, Daniel; Tautz, F. Stefan; Maurer, Reinhard J.; Wagner, Christian, 2022, "Data used in: Design Principles for Metastable Standing Molecules", https://doi.org/10.26165/JUELICH-DATA/UHTXCG, Jülich DATA, V3Data used in: Design Principles for Metastable Standing Moleculesdoi:10.26165/JUELICH-DATA/UHTXCGArefi, Hadi H.Corken, DanielTautz, F. StefanMaurer, Reinhard J.Wagner, ChristianFHI-AIMSERC-StG 757634Jülich DATAWagner, ChristianWagner, Christian2022-03-31ChemistryPhysicsdensity functional theory, standing molecules, scanning probe microscopyThis 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.2c01514Relaxed atomic structure data obtained by density functional theory (DFT)This dataset consists of three zip files containing (1) all DFT-optimized geometries of standing molecules used in the paper. The files use the .pdb format. (2) all DFT energy values obtained for the respective geometries as they are used in the paper (3) the data used in the two-dipole model. All file names are self-explanatory. Units and column designation are given in the file headers.10.1021/acs.jpcc.2c01514Hadi 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.2c01514All_Geometries.zipapplication/octet-streamAll_Potential_Energy_Curves.zipapplication/octet-streamTwoDipoleModel.zipapplication/octet-stream