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The culprit was atomic [C] which requires a 4-radical correction (which is not in the radical database/tree). The answer was to add 'GRI-Mech3.0' to the thermoLibraries list. I have changed the error message to make problems like this easier to solve in commit 85d36ff and moved it to a more sensible place in commit aee7a6e .
Species that are found in a gas phase thermo library take their name
from the library, rather than having it be generated from a SMILES
or chemical formula, so they by default don't have an X in them.
We now add the X.
ClosesReactionMechanismGenerator#36
A job with this:
fails with this:
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