Kinetic and Statistical Thermodynamical Package (KiSThelP) is a cross-platform free open-source program developed to estimate molecular and reaction properties from electronic structure data. To date, three computational chemistry software formats are supported (Gaussian, GAMESS, and NWChem). KiSThelP is intended as a working tool both for the general public and also for more expert users. It provides graphical front-end capabilities designed to facilitate calculations and interpreting results.
Some key features are: gas-phase molecular thermodynamic properties (offering hindered rotor treatment), thermal equilibrium constants, TST rate coefficients (TST, VTST) including 1D tunnelling effects, RRKM rate constants, for elementary reactions with well-defined barriers.
These features make this program also well-suited to support and enhance students learning and can serve as a very attractive courseware, taking the teaching content directly from results in molecular and kinetic modelling.
| Type : | : | affiche |
| Mots-Clés | : | quantum chemistry ; statistical mechanics ; thermochemistry ; rate constant ; transition state theory ; RRKM |
| PDF version | : |  PDF version |
