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PyOrbb v0.12.19 documentation

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  • Installation Manual PyOrbb v0.12.19
  • PyOrbb Application
    • Warnings and Errors in PyOrbb
    • Example PyOrbb Analyses
      • Getting Started: H3B←NH3 Lewis Adduct
      • Oxidative Addition: C-–H Bond Activation by Fe(CO)4
      • Diels-Alder Transition State
      • Lewis-Acid Catalysis: Diels-Alder
      • Hydrogen-Bonding: Guanine–Cytosine Base Pair
      • Hetero- and Homolytic Bond Cleavage of Fluoromethane
      • C–-C Bond Formation in Ethane
      • Formation of the Methyl Radical
  • PyOrbb Python Library
    • Basic Usage
    • Example PyOrbb Analysis Scripts
      • Detection of π-Orbitals
      • Orbital Interaction Mechanism Along a Reaction Pathway
      • Analysis of Electronic Excitations
      • Bonding or Antibonding?
      • Orbital Evolution Along a Reaction Pathway
      • Tracking Molecular Orbitals Along a Reaction Pathway
    • PyOrbb Command-Line Tools
    • PyOrbb API
      • analysis
        • mixing
        • movie
        • sequential
      • orbitals
        • adf
        • fragments
        • objects
      • plotting
        • orbital_diagram
        • simple_orbital_diagram
      • nested_dict
      • write_excel
  • PyOrbb Application

PyOrbb Application#

The following pages are related to the PyOrbb graphical user interface. For an overview of the pages related to the Python library please click here.

  • Warnings and Errors in PyOrbb
  • Example PyOrbb Analyses

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