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RMG-database v1.0.2
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@connie connie released this 31 Jan 14:35
· 1602 commits to master since this release
1.0.2
ad20f0b
  • New thermo group additivity values for oxitene, oxerene, oexpane, and furan ring groups
  • Improvements to sulfur chemistry:
    • Restructuring of radical trees in the kinetics families SubstitutionS and intra_substitutionCS_cyclization
    • A reaction library for di-tert-butyl sulfide
  • Improvements for the R_Addition_Multiple_Bond kinetics family through new rate rules for the addition of allyl radical to double bonds in ethene, propene, and butene-like compounds, based on CBS-QB3 estimates from K. Wang, S.M. Villano, A.M. Dean, "Reactions of allylic radicals that impact molecular weight growth kinetics", PCCP, 6255-6273 (2015).
  • Several new thermodynamic and kinetics libraries for molecules associated with the pyrolysis of cyclopentadiene in the presence of ethene, based off of calculations from A.G. Vandeputte, S.S. Merchant, M.R. Djokic, K.M. Van Geem, G.B. Marin, W. H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene" (2016)
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