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Published 20 hours ago • verified publisher icon ReactionMechanismGenerator

Update incorrect `Glarborg/C2` database entry

Open jonwzheng opened this issue 4 months ago • 1 comments
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Glarborg's thesis has the entry as CH3CHOOH -> CH3CHO + OH. The previous entry was malformed as a symmetric reaction.

See https://backend.orbit.dtu.dk/ws/portalfiles/portal/4727804/PhDThesis_CLR_Printing.pdf (see Ch. 5.3 Table 5.4 pg. 133, entry 182). Many thanks to Timo Pekkanen for finding the original source.

The original, malformed entry is especially problematic because it is a symmetric reaction which is parsed by RMG to return None. This can lead to crashes if this library is used.

jonwzheng avatar Jul 09 '25 20:07 jonwzheng