Supplementary material for Towards a Barrier Height Benchmark Set for Biologically Relevant Systems
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资源简介：
PM6coordinates.zip<br>PM6 optimized geometries in xyz format (see README files in folders)PM6optimizations.zip (Table 4)<br>Gaussian input and output files for PM6 optimizations on large and small systems 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. 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 DFTB3sp (Tabes 1-3)<br>DFTB+ output files for all DFTB3 single point calculationsLink to Google Sheet used for data analysis: https://goo.gl/Mh4f9bFile naming scheme<br>AspDC = 1UHE<br>PTE = 1HZY<br>HKMT = 1O9S<br>HheC = 1PWZ<br>4-OT = 4OTA
提供机构：
figshare
创建时间：
2016-02-18
