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Halogen kinetics update #549

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Halogen kinetics update #549

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Commits on Mar 28, 2022

  1. added XY_Addition_MultipleBond training reactions

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  2. regenerated XY_Addition_MultipleBond tree 

    Tree gen was semi-automated.  The top of the tree was handmade, and extensions were created using the auto tree gen script
    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  3. Revised A factors for 1,2_XY_interchange rules 

    The A factor for a reaction FCC(F)Br <-> FC(F)CBr calculated at M062X-D3/jun-cc-pvtz level is 1.3514e+13 s^-1
    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  4. added halocarbene_CO_dimerization reaction family

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  5. added forbidden groups to 1,2_XY_interchange 

    the forbidden groups avoid duplicate reactions
    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  6. added OD[C]Br to CHOBr_G4 thermo lib

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  7. added halocarbene_recombination training reactions

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  8. autogenerated halocarbene_recombination tree

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  9. Added 1,3_sigmatropic_rearrangement halogen training rxns

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  10. added halogens_pdep kinetics library

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  11. regen BM rules for halogen families with new fitting algorithm

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  12. fixup for halocarbene_CO_dimerization groups

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  13. added halocarbene_CO_dimerization to family images

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  14. removed halogen seed mechs 

    these have rxns that dont match families and are meant for familiy development
    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  15. added Tmin and Tmax to kinetics data for halogen kinetics

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  16. moving locations of halogen kinetics libraries

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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  17. added HE to CF2BrCl library

    @davidfarinajr
    davidfarinajr committed Mar 28, 2022
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