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ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
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Arkane Enthalpy Calculation #1774

Closed mjohnson541 closed 1 year ago

mjohnson541 commented 5 years ago

When originally tested the HinderedRotorClassicalND rotors gave virtually the same enthalpy results for the Toluene test cases in examples/arkane. Now the enthalpies seem to differ by about 2 kcal/mol, and this doesn't seem to be related to differences in the rotor enthalpy calculations. I've verified this on v2.5.0, it's likely on master as well.

github-actions[bot] commented 1 year ago

This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.

github-actions[bot] commented 1 year ago

This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.