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Automatic reaction mechanism generation :

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Academic year: 2021

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Figure

Figure  1.2:  The  three  major  sources  of  model  error  ill  autoumatic  reactioll  mechanism genieration.
Figure  2.6:  Flowchart  of the  group  additivity-based mation  algorithm  as  implemented  in  RMG.
Figure  2.9:  Hierarchical  trees  for  the  reactants  in  the  HAbstraction  family
Table  2.2:  continued  from  previous  page 3 s R_AdditionCSm  -s*+  R. R_AdditionMultipleBond  R  +  3 R  R-R-3R R_Recombination  K  +  2 R  R Substitution_0  R-  2 R  +  3 R  R-'0- 3 R  +  2R SubstitutionS  R-  S_ 2 R  +  R  R  -S- 3 R  +  2 R 2.2.3
+7

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