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

2016-02-18T14:19:11Z (GMT) by Jan Halborg Jensen
<p>PM6coordinates.zip<br>PM6 optimized geometries in xyz format (see README files in folders)</p><p>PM6optimizations.zip (Table 4)<br>Gaussian input and output files for PM6 optimizations on large and small systems</p> <p>PM6large.zip (Table 1)<br>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.</p> <p>PM6gas.zip (Tables 2-3)<br>MOPAC input and output files for PM6, PM7, and PM7-TS gas phase single point energy calculations on all systems and all sizes</p> <p>DFTB3sp (Tabes 1-3)<br>DFTB+ output files for all  DFTB3 single point calculations</p><p>Link to Google Sheet used for data analysis: <a href="https://goo.gl/Mh4f9b">https://goo.gl/Mh4f9b</a></p><p>File naming scheme<br>AspDC = 1UHE<br>PTE = 1HZY<br>HKMT = 1O9S<br>HheC = 1PWZ<br>4-OT = 4OTA</p>