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RMG-database v2.1.9
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@mliu49 mliu49 released this 15 May 22:41
· 1451 commits to main since this release
2.1.9
68b5ec3

  • Chlorine:

    • New Chlorinated_Hydrocarbons thermo library
    • Added group additivity values and long distance corrections for chlorinated species
    • Added chlorine groups and training reactions to H_Abstraction

  • Additions:

    • New NOx2018 kinetics, thermo, and transport libraries
    • New N-S_interactions kinetics library
    • New SulfurHaynes thermo library
    • Added species to SOxNOx thermo library from quantum calculations

  • Other changes:

    • Renamed NOx and SOx kinetics libraries to PrimaryNitrogenLibrary and PrimarySulfurLibrary
    • S2O2, SOO2, SO2O2, and N2SH were globally forbidden due to inability to optimize geometries

  • Fixes:

    • Corrected some A-factor units in Nitrogen_Dean_and_Bozzelli kinetics library
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