Supplementary material for Towards a Barrier Height Benchmark Set for Biologically Relevant Systems

PM6coordinates.zipPM6 optimized geometries in xyz format (see README files in folders)PM6optimizations.zip (Table 4)Gaussian input and output files for PM6 optimizations on large and small systems PM6large.zip (Table 1)MOPAC input and output files for PM6, PM7, and PM7-TS single point energy calculations on large systems. Gas phase PM6 calculations are in "pm6m" folder. There are also many more additional files not used for the paper. PM6gas.zip (Tables 2-3)MOPAC input and output files for PM6, PM7, and PM7-TS gas phase single point energy calculations on all systems and all sizes DFTB3sp (Tabes 1-3)DFTB+ output files for all DFTB3 single point calculationsLink to Google Sheet used for data analysis: https://goo.gl/Mh4f9bFile naming schemeAspDC = 1UHEPTE = 1HZYHKMT = 1O9SHheC = 1PWZ4-OT = 4OTA