Reaction Kinetics Study Table

The results of the reaction rate calculation are collected in a study table which contains the following tabs:

• Summary - contains a summary of the results, reporting the main parameters of the calculation, fit coefficients, and root-mean-square error (RMSE) which is calculated for ln(k(T)). If the fit parameters (also shown on the Graphs tab) produce too high n, or Ea becomes negative, the corresponding lines in the study table are highlighted in red.
• Structures - contains the collection document representing the entire reaction as well as one atomistic document for each of the reactants and products.
• Graphs - contains the temperature dependence of the reaction rates coefficients (k(T)) for forward and backward reactions together with equilibrium constants. It also contains results of the fit using Arrhenius form (see Kinetics constants theory) with temperature T₀ = 298.15 K together with standard Arrhenius form (n = 0, the temperature independent pre-exponential coefficient).
• Partition Function - contains the calculated partition functions for reactant(s), product(s), and transition state.