Macs in Chemistry

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KiSThelP2019 updated


KiSThelP is a cross-platform free open-source program developed to estimate thermodynamic and kinetic properties from electronic structure data. To date, five computational chemistry software formats are supported (Gaussian, GAMESS, NWChem, ORCA, MOLPRO).

Some key features are:

  • gas-phase molecular thermodynamic properties (offering hindered rotor treatment)
  • thermal equilibrium constants
  • transition state theory rate coefficients (TST, VTST) including one-dimensional tunnelling effects (Wigner and Eckart)
  • RRKM rate constants, for elementary reactions with well-defined barriers.

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