Computational Chemistry

  1. Property Calculations
    1. Structural Properties
      1. Geometric Parameters
        1. Bond Lengths and Angles
          1. Conformational Analysis
            1. Flexibility and Rigidity
            2. Energetic Properties
              1. Formation Enthalpies
                1. Reaction Energies
                  1. Binding Energies
                    1. Activation Energies
                      1. Thermodynamic Functions
                      2. Electronic Properties
                        1. Molecular Orbitals
                          1. Electron Density
                            1. Electrostatic Potential
                              1. Partial Charges
                                1. Dipole Moments
                                  1. Polarizabilities
                                    1. Ionization Potentials
                                      1. Electron Affinities
                                      2. Vibrational Properties
                                        1. Normal Mode Analysis
                                          1. Vibrational Frequencies
                                            1. Infrared Intensities
                                              1. Raman Activities
                                                1. Zero-Point Energies
                                                  1. Thermodynamic Corrections
                                                  2. Spectroscopic Properties
                                                    1. NMR Chemical Shifts
                                                      1. Spin-Spin Coupling Constants
                                                        1. Electronic Transitions
                                                          1. UV-Vis Spectra
                                                            1. Circular Dichroism
                                                            2. Transport Properties
                                                              1. Diffusion Coefficients
                                                                1. Viscosity
                                                                  1. Thermal Conductivity
                                                                    1. Electrical Conductivity

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                                                                  9. Hybrid and Multiscale Methods

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                                                                  11. Solvation and Environmental Effects