https://doi.org/10.17863/CAM.65145

Dataset

Archive of DFT and Molecular Mechanics Data for The DP5 Probability, Automatic Quantification and Visualization of Structural Uncertainty in Single Molecules. All of the files can be opened in any text editor. The conformational search output structures can be visualised in Schrodinger Maestro. Gaussian output structures can be viewed in Avogadro, jmol and in most other molecular viewers/editors. This archive is separated into folders corresponding to each structure reassignment example described in the paper. Within these subfolders the SXa_.sdf file corresponds to the input molecular geometry for the originally proposed incorrect structure for example SX. Similarly the the SXb_.sdf file corresponds to the input molecular geometry for the revised structure for example SX. The SXy_.mae files describe the macromodel conformational search for diastereomer. The handwritten NMR description is stored in the file SX_NMR The DFT calculation files are also then organised into subfolders nmr - NMR DFT calculations opt – DFT geometry optimisation calculations (Opt and Opt_E only) e – DFT M062X single point energy caculations (Opt_E only) These files are in the Gaussian input and output file format. The input (.com) file names all have the form SXy_ZginpZ.com this is read as: Structural reassignment example X, revision y, Gaussian input, conformer Z. For each (.com) input file there is a corresponding (.out) output file with the same file name.

All of the files can be opened in any text editor. The conformational search output structures can be visualised in Schrodinger Maestro. Gaussian output structures can be viewed in Avogadro, jmol and in most other molecular viewers/editors. The raw NMR data is in the Bruker format and can be opened with topspin, Mestrenova, NMRglue and other NMR visualisation software packages.