This script is used to calculate thermochemistry data using group additivity method based on RMG database. Input: TestSet.csv Output: output_thermo.txt Delimited by '\t'. Plz open with excel. zhangp@mit.edu Jun-7-2016
This script is used to calculate thermochemistry data using group additivity method based on RMG database. Input: TestSet.csv Output: output_thermo.txt Delimited by '\t'. Plz open with excel. zhangp@mit.edu Jun-7-2016