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KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†

Abstract : S ebastien Canneaux, [a,b] Fr ed eric Bohr, [b] and Eric Henon* [c] 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). Some key features are: gas-phase molecular thermodynamic properties (offering hindered rotor treatment), thermal equilibrium constants, transition state theory rate coefficients (transition state theory (TST), variational transition state theory (VTST)) including one-dimensional (1D) tunnelling effects (Wigner, and Eckart) and Rice-Ramsperger-Kassel-Marcus (RRKM) rate constants, for elementary reactions with welldefined barriers. 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. KiSThelP enables to change input data and simulation parameters directly through the graphical user interface and to visually probe how it affects results. Users can access results in the form of graphs and tables. The graphical tool offers customizing of 2D plots, exporting images and data files. 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. V
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Submitted on : Monday, October 18, 2021 - 2:23:32 PM
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Sébastien Canneaux, Frédéric Bohr, Eric Henon. KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†. Journal of Computational Chemistry, Wiley, 2013, 35 (1), pp.82 - 93. ⟨10.1002/jcc.23470⟩. ⟨hal-03377096⟩



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