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RMG-database v2.3.0
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@mliu49 mliu49 released this 21 Dec 20:20
· 652 commits to master since this release
2.3.0
f7a868c

  • Kinetics rules to training reactions

    • All kinetics rules have been converted into training reactions by converting
      each group to the smallest molecule that matches it
    • Training reactions are preferred over rules because they correspond to a
      specific reaction and are therefore easier to update
    • This conversion is in anticipation of upcoming changes to trees in kinetics families

  • Additions:

    • R_Addition_MultipleBond training reactions
    • intra_NO2_ONO_conversion training reactions
    • SABIC_aromatics thermo library (CBS-QB3, RRHO)
    • McGowan volumes for noble gases
    • More entries added to Lai_Hexylbenzene libraries
    • Architecture and weights for neural network thermo estimator
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