Archive of DFT and Molecular Mechanics Data for DP4-AI Straight from Spectrometer to Structure.

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 molecule (X) in the study. 

For each molecule there are three sets of calculations corresponding to the three levels of theory described in the paper. These are separated into subfolders labelled:

MM - molecular mechanics geometries, mPW1PW91 NMR Calculations

Opt - DFT optimised geometries, mPW1PW91 NMR Calculations

Opt_E - DFT optimised geometries, mPW1PW91 NMR Calculations, M062X Single point energies

Within these subfolders the X_Y.sdf files correspond to the input molecular geometries for each diastereomer (Y) of the molecule (X),  Y = 1 always corresponds to the correct diastereomer.
The X_Y.mae files describe the macromodel conformational search for diastereomer.

The handwritten NMR description is stored in the file XNMR

The raw proton and carbon NMR  files are stored in the Proton and Carbon subfolders of the NMR_folder directory at this level

The DFT calculation files are also then organised into subsubfolders

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 X_YginpZ.com this is read as:

molecule X, diastereomer Y, Gaussian input, conformer Z.

For each (.com) input file there is a corresponding (.out) output file with the same file name.

Within each set of calculations (MM, Opt or Opt_E) for each molecule the diastereomer and conformer labels are self consistent.