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

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posted on 2016-02-18, 14:19 authored by Jan Halborg JensenJan Halborg Jensen

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

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