GitHub - PengZhang13/convertXyzToThermo

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
Readme.txt		Readme.txt
convertXyzToThermo.py		convertXyzToThermo.py
convertXyzToThermo_IssueDemo.py		convertXyzToThermo_IssueDemo.py
convertXyzToThermo_mol.py		convertXyzToThermo_mol.py
convertXyzToThermo_spc.py		convertXyzToThermo_spc.py
output_thermo.txt		output_thermo.txt
output_xyzfile.txt		output_xyzfile.txt
testfile.txt		testfile.txt
thermo_w_NNI.txt		thermo_w_NNI.txt
thermo_wo_NNI.txt		thermo_wo_NNI.txt

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This script is used to calculate thermochemistry data using group additivity method based on RMG database.
Input: output_xyzfile.txt
Output: output_thermo.txt
Delimited by '\t'. Plz open with excel.
zhangp@mit.edu
Jun-3-2016