10.26165/JUELICH-DATA/UHTXCGArefi, Hadi H.Hadi H.Arefi0000-0003-4232-5076Forschungszentrum Jülich GmbHCorken, DanielDanielCorkenUniversity of WarwickTautz, F. StefanF. StefanTautz0000-0003-3583-2379Forschungszentrum Jülich GmbHMaurer, Reinhard J.Reinhard J.Maurer0000-0002-3004-785XUniversity of WarwickWagner, ChristianChristianWagner0000-0002-2117-6289Forschungszentrum Jülich GmbHJülich DATA2022ChemistryPhysicsdensity functional theory, standing molecules, scanning probe microscopyWagner, ChristianChristianWagnerForschungszentrum Jülich GmbH2022-03-312025-01-16Relaxed atomic structure data obtained by density functional theory (DFT)10.1021/acs.jpcc.2c015143821718247101739application/octet-streamapplication/octet-streamapplication/octet-stream3.1This 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.2c01514This 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.European Research CouncilERC-StG 757634