CHANGELOG.md
CITATION.cff
CONTRIBUTING.md
LICENSE.txt
MANIFEST.in
README.md
pyproject.toml
benchmarks/README.md
benchmarks/REPORT.md
benchmarks/run.py
benchmarks/baeyer_villiger/case.json
benchmarks/baeyer_villiger_migration/case.json
benchmarks/biaryl_diketone/case.json
benchmarks/claisen/case.json
benchmarks/claisen_uma/case.json
benchmarks/claisen_xtb/case.json
benchmarks/diels_alder/case.json
benchmarks/dihydrophenanthrene/case.json
benchmarks/dykat_allyl_arylation/README.md
benchmarks/dykat_allyl_arylation/case.json
benchmarks/dykat_allyl_arylation/channels.json
benchmarks/dykat_allyl_arylation/channels_free3.json
benchmarks/dykat_allyl_arylation_free3/case.json
benchmarks/metaparacyclophane/case.json
benchmarks/nitroarene_phosphetane/README.md
benchmarks/nitroarene_phosphetane/case.json
benchmarks/nitroarene_phosphetane_ts1b/case.json
benchmarks/shi_epoxidation/case.json
benchmarks/shi_epoxidation/ensemble/README.md
benchmarks/shi_epoxidation/ensemble/analyze.py
benchmarks/shi_epoxidation/ensemble/si_atom_order.json
benchmarks/sn2_chloride_methyl_bromide/case.json
benchmarks/tetramethylcyclohexane_eie/case.json
benchmarks/wittig_anisaldehyde/README.md
benchmarks/wittig_anisaldehyde/case.json
benchmarks/wittig_anisaldehyde/series.json
benchmarks/wittig_anisaldehyde/series_free_energies.json
benchmarks/wittig_anisaldehyde_statistical/case.json
docs/comparison.md
docs/faq.md
docs/file_formats.md
docs/job_files.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/conformers/README.md
examples/conformers/degeneracies.txt
examples/conformers/ensemble.json
examples/conformers/expected_output.dat
examples/conformers/gs_1.hessian.json
examples/conformers/gs_1.xyz
examples/conformers/gs_2.hessian.json
examples/conformers/gs_2.xyz
examples/conformers/gs_3.hessian.json
examples/conformers/gs_3.xyz
examples/conformers/gs_4.hessian.json
examples/conformers/gs_4.xyz
examples/conformers/gs_5.hessian.json
examples/conformers/gs_5.xyz
examples/conformers/gs_6.hessian.json
examples/conformers/gs_6.xyz
examples/conformers/gs_7.hessian.json
examples/conformers/gs_7.xyz
examples/conformers/gs_8.hessian.json
examples/conformers/gs_8.xyz
examples/conformers/ts_boat.hessian.json
examples/conformers/ts_boat.xyz
examples/conformers/ts_chair.hessian.json
examples/conformers/ts_chair.xyz
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/ensemble.py
kinisot/exceptions.py
kinisot/hessian.py
kinisot/isotope_data.py
kinisot/isotopes.py
kinisot/jobs.py
kinisot/pathways.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/compare_free_energy_route.py
scripts/make_claisen_structures.py
scripts/make_conformer_example.py
scripts/make_isotope_data.py
tests/conftest.py
tests/test_api.py
tests/test_ase.py
tests/test_cli.py
tests/test_dykat.py
tests/test_ensemble.py
tests/test_examples.py
tests/test_free_energy_route.py
tests/test_frequencies.py
tests/test_jobs.py
tests/test_kinisot.py
tests/test_nitroarene.py
tests/test_orca.py
tests/test_pathways.py
tests/test_phase7.py
tests/test_pyquiver.py
tests/test_pyquiverhs.py
tests/test_shi_ensemble.py
tests/test_validation.py
tests/test_wittig.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