RuC_design

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-292

This dataset derived results are published in:

Manuscript title: Automated de Novo Design of Olefin Metathesis Catalysts: Computational and Experimental Analysis of a Simple Thermodynamic Design Criterion

DOI: 10.1021/acs.jcim.3c01649

View as
    • ROOT
      • GeomOpt_OLYP_SMDbenzene
      • GeomOpt_OLYP_SMDbenzene_def2TZVPP
      • GeomOpt_OLYP_SP_B3LYP
      • GeomOpt_OLYP_def2TZVPP
      • GeomOpt_PBEPBE_GD3MBJ
      • SP_PBEPBE_GD3MBJ_C6H6