Result: Automatization of theoretical kinetic data generation for tabulated TS models building

Estimation of kinetic parameters is a key aspect of chemical combustion modeling and several approaches were developed to approximate unknown data. We present here a code in python, capable to build TS model tables automatically for intramolecular H-shift reactions. The code generates the kinetic rate rules for all the possible combinations of alkyl-substituted reactions. The results obtained by the code were compared with the ones obtained manually and most of them had very similar values. These tables can be directly used to improve kinetic data of reaction mechanisms used for combustion modeling.