Supplementary material for Towards a Barrier Height Benchmark Set for Biologically Relevant Systems
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下载链接：
https://figshare.com/articles/dataset/Supplementary_material_for_Towards_a_Barrier_Height_Benchmark_Set_for_Biologically_Relevant_Systems/2157379
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资源简介：
PM6coordinates.zip
PM6 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 calculations
Link to Google Sheet used for data analysis: https://goo.gl/Mh4f9b
File naming scheme
AspDC = 1UHE
PTE = 1HZY
HKMT = 1O9S
HheC = 1PWZ
4-OT = 4OTA
创建时间：
2016-02-18
