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Gzip Archive - 217.5 MB - MD5: db65df434d19fd3299759968a673fb0a
This dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The DFT-calculations were done with Turbomole, the results are in the folder "opt_b3lyp". Results from conformer-variation with GFN2-xTB can be found in the...
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