Kinetic isotope effects from Gaussian output files

Kinisot

A Python program to compute kinetic isotope effects from two Gaussian output files, one of which is a ground state and the other a transition state. The level of theory and basis set are detected from in the output files and the program will attempt to assign the appropriate scaling factor based on data from the Truhlar group. The program diagonalizes the mass-weighted Hessian matricies to obtain harmonic vibrational frequencies and Bigeleisen-Mayer Reduced Isotopic Partition Function Ratios.

Kinisot is freely available (CC-BY license) from GitHub; alternatively, it can be installed from the command line using pip install kinisot

kinetic isotope effect gaussian python

Mechanistic insight into palladium-catalyzed cycloisomerization āˆ’ A combined experimental and theoretical study

Mekareeya, A.; Walker, P. R.; Couce-Rios, A.; Campbell, C. D.; Steven, A.; Paton, R. S.; Anderson, E. A. J. Am. Chem. Soc. 2017, 139, 10104ā€“10114

kinetic isotope effect