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RMG-database v2.2.0
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@mliu49 mliu49 released this 16 Jul 02:10
· 1233 commits to main since this release
2.2.0
178fea0

  • Additions:

    • New Intra_R_Add_Exo_Scission reaction family
    • New 1,2_ShiftC reaction family
    • New reaction families for peroxide chemistry in liquid systems
      • Korcek_step1_cat
      • Bimolec_Hydroperoxide_Decomposition
      • Peroxyl_Termination
      • Peroxyl_Disproportionation
      • Baeyer-Villiger_step1_cat
      • Baeyer-Villiger_step2
      • Baeyer-Villiger_step2_cat
    • Numerous new training reactions added to many families

  • Changes:

    • New tree structure for Intra_R_Add_Endocyclic with consideration for cyclic species
    • Multiple bond on ring is no longer allowed in Intra_R_Add_Exocyclic and should react in Intra_R_Add_Endocyclic instead
    • Entry ranks rescaled to new 0-11 ranking system
    • Global forbidden structures has been cleaned up, leading to significant performance improvement

  • Fixes:

    • Corrected shape indices in NOx2018 transport library
    • Removed or corrected some kinetics entries based on collision limit check
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