CHANGELOG.md
CITATION.cff
CONTRIBUTING.md
LICENSE.txt
MANIFEST.in
README.md
pyproject.toml
benchmarks/README.md
benchmarks/REPORT.md
benchmarks/run.py
benchmarks/claisen/case.json
benchmarks/diels_alder/case.json
docs/comparison.md
docs/faq.md
docs/file_formats.md
docs/theory.md
examples/README.md
examples/api_example.py
examples/examples.ipynb
examples/run_examples.sh
examples/claisen/README.md
examples/claisen/expected_output.dat
examples/diels_alder/README.md
examples/diels_alder/expected_output.dat
examples/eqe_cyclohexane/README.md
examples/eqe_cyclohexane/expected_output.dat
examples/mlip_claisen/README.md
examples/mlip_claisen/expected_output.dat
examples/orca_claisen/README.md
examples/orca_claisen/expected_output.dat
kinisot/Hess_to_Freq.py
kinisot/Kinisot.py
kinisot/__init__.py
kinisot/__main__.py
kinisot/api.py
kinisot/cli.py
kinisot/exceptions.py
kinisot/hessian.py
kinisot/isotope_data.py
kinisot/isotopes.py
kinisot/projection.py
kinisot/scaling.py
kinisot/thermo.py
kinisot.egg-info/PKG-INFO
kinisot.egg-info/SOURCES.txt
kinisot.egg-info/dependency_links.txt
kinisot.egg-info/entry_points.txt
kinisot.egg-info/requires.txt
kinisot.egg-info/top_level.txt
kinisot/backends/__init__.py
kinisot/backends/ase.py
kinisot/backends/gaussian.py
kinisot/backends/orca.py
scripts/make_isotope_data.py
tests/conftest.py
tests/test_api.py
tests/test_ase.py
tests/test_cli.py
tests/test_examples.py
tests/test_frequencies.py
tests/test_kinisot.py
tests/test_orca.py
tests/test_phase7.py
tests/test_validation.py
tests/data/gaussian/DATS.out
tests/data/gaussian/DATS_rct.out
tests/data/gaussian/claisen_gs.out
tests/data/gaussian/claisen_prd.out
tests/data/gaussian/claisen_ts.out
tests/data/gaussian/diene.out
tests/data/gaussian/dienophile.out
tests/data/gaussian/tetramethylcyclohexane.out
tests/data/orca/claisen_gs.out
tests/data/orca/claisen_ts.out