Enhancing heteroatoms in RMG-database #194
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Thermo format for HOSOH was changed to account for temperatures higher than 1500 K Non-sulfur reactions were removed (except for O3 reactions, which currently RMG lacks)
N2H3 + NO2 <=> N2H2 + HONO
Commented-out training reaction #8 which now has a better rate estimate (at combustion-relevant temperatures, the williams et al. study is for low T) Removed training reaction #9 which is incorrect: NO2-2 (O atom has the rad in this resonance structure) reacts with OH to form HOONO, not HNO3 as stated in this reaction; this is also not in agreement with the cited paper by Williams et al.
…ed to appropriate groups
Added heteroatom groups to Diels_alder_addition Family At this stage only top tree nodes (L1's) were elaborated. No sub groups for heteroatoms were created due to the enormouse number of combinations. If a need for better resolution groups raises for this family, we'll add them.
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This PR contains sulfur and some nitrogen enhancements:
This should be merged together with the corresponding RMG-Py PR.