Added Kinetics Data for Hydrogen Abstraction by Chlorine Atom by zjburas · Pull Request #257 · ReactionMechanismGenerator/RMG-database

Created Chlorinated_Hydrocarbons thermo library, which consists of 51 experimentally measured species used to fit/validate Benson and Bozzelli's GAV's and non-NNI's.

Zachary Buras

authored and

Zachary Buras

committed

Added GAV's and longDistanceInteractions_noncyclic for chlorinated hydrocarbons taken from 1998 Chen and Bozzelli paper.

Zachary Buras

authored and

Zachary Buras

committed

Added Cl_rad group to H_Abstraction reaction family.

Zachary Buras

authored and

Zachary Buras

committed

Added 41 training reactions for H_Abstractions by chlorine atom.

zjburas

authored and

Zachary Buras

committed

Added HCl group to H_abstraction reaction family.

Zachary Buras

authored and

Zachary Buras

committed

Changed ClH to HCl in H_abstraction training reactions.

Zachary Buras

authored and

Zachary Buras

committed

Redefined training reaction ranks appropriately for Cl H-abstraction.

Zachary Buras

authored and

Zachary Buras

committed

Corrected degeneracy of Chlorine H-abstraction training reactions.

Buras

authored and

Zachary Buras

committed

Added training reactions for H-abstraction from benzylic site of ethyl- and isopropyl-benzene by chlorine.

Buras

authored and

Zachary Buras

committed

Removed whitespaces introduced by recent chlorine-related commits.

zjburas

authored and

Zachary Buras

committed

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Added Kinetics Data for Hydrogen Abstraction by Chlorine Atom#257

Added Kinetics Data for Hydrogen Abstraction by Chlorine Atom#257
alongd merged 10 commits intomasterfrom
chlorine

Commits on Mar 24, 2018

Created Chlorinated_Hydrocarbons thermo library, which consists of 51 experimentally measured species used to fit/validate Benson and Bozzelli's GAV's and non-NNI's.

Added GAV's and longDistanceInteractions_noncyclic for chlorinated hydrocarbons taken from 1998 Chen and Bozzelli paper.

Added Cl_rad group to H_Abstraction reaction family.

Added 41 training reactions for H_Abstractions by chlorine atom.

Added HCl group to H_abstraction reaction family.

Changed ClH to HCl in H_abstraction training reactions.

Redefined training reaction ranks appropriately for Cl H-abstraction.

Corrected degeneracy of Chlorine H-abstraction training reactions.

Added training reactions for H-abstraction from benzylic site of ethyl- and isopropyl-benzene by chlorine.

Removed whitespaces introduced by recent chlorine-related commits.