Dataset for "Comparing the Performances of Force Fields in Conformational Searching of Hydrogen Bond-Donating Catalysts"

This dataset contains all of the fully optimised structures (from force field conformational searches and DFT) used in the work titled "Comparing the Performances of Force Fields in Conformational Searching of Hydrogen Bond-Donating Catalysts". Twenty organic molecules were conformationally searched with eight force fields (OPLS3e, OPLS-2005, MMFF, MMFFs, AMBER*, OPLS, MM2* and MM3*) and all of the conformer structures were geometry optimised at the M06-2X/6-31G(d) level of theory and single-point energies of the resulting minima were calculated with the M06-2X/def2-TZVPP level of theory. This dataset contains the .mol2 files that correspond to the conformer structures found by the force fields, and the .out files for the DFT-optimised minima and the single-point energies. Also provided are .csv files containing all of the conformer energies according to the force fields and DFT.