Comparison of MOPAC configurations and molecular model size.
收藏Figshare2015-12-02 更新2026-04-29 收录
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PM6 H (in kcal/mol) of TI depending on GCC (in kcal/(molÅ)) and NDDO cutoff (in Å), wall clock time for geometry optimization in parenthesis (in h). “PM6//C9”: PM6 H computed on structure optimized with MOZYME and NDDO cutoff set to 9 Å. Average wall clock time (in h) for SPE calculations in (a), (b) and (c): 0.01, 1.4, 21.0.
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2015-12-02
