Code

Aromatics libraries#222

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Merged

mliu49 merged 20 commits intomasterReactionMechanismGenerator/RMG-database:masterfrom Aromatics_librariesReactionMechanismGenerator/RMG-database:Aromatics_librariesCopy head branch name to clipboardNov 17, 2017

+5,828-116

Commits

Commits on Nov 17, 2017

• Corrected rxn 6 in Fulvene_H library, the product of which referred to

  Show description for 00d3460
  

  zjburas

  authored and

  mliu49

  committed
  00d3460

• Fixed a mistake in the adjacency list of one of the species in the C3 library.

  

  zjburas

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  mliu49

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  0be4dfa

• Fixed mislabeled product in C10H11 library

  

  zjburas

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  mliu49

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  5b3db12

• Fixed adjacency list for INDENYL_ADD4 in C10H11 kinetic library

  

  zjburas

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  mliu49

  committed
  2e8bf8a

• Removed parentheses in species names from kislovB library, otherwise RMG will crash when

  Show description for c1de690
  

  zjburas

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  mliu49

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  c1de690

• Created kinetic library for phenyl radical + propene PES based on 2012

  Show description for 5db5759
  

  zjburas

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  mliu49

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  5db5759

• Created kinetic library, biCPD_H_shift, for sigmatropic 1,5-H shifts on

  Show description for 03b68e6
  

  zjburas

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  mliu49

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  03b68e6

• Created kinetic library, 2015_Buras_C2H3_C4H6_highP, for vinyl radical +

  Show description for 752a9ba
  

  zjburas

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  mliu49

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  752a9ba

• Created kinetic library, 2017_Mebel_C6H5_C4H4_highP, for phenyl radical

  Show description for f50d2fb
  

  zjburas

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  mliu49

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  f50d2fb

• Created kinetic library, 2016_Mebel_C9H9_highP, for C9H9 PES calculated

  Show description for f4a8333
  

  zjburas

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  mliu49

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  f4a8333

• Created kinetic library, 2016_Mebel_Indene_CH3_highP, for methylation of

  Show description for 10a57ab
  

  zjburas

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  mliu49

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  10a57ab

• Created kinetic library, 2005_Ismail_C6H5_C4H6_highP, for phenyl radical

  Show description for ba9c43f
  

  zjburas

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  mliu49

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  ba9c43f

• Created kinetic library, 2016_Mebel_C10H9_highP, for C10H9 PES

  Show description for f5b287c
  

  zjburas

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  mliu49

  committed
  f5b287c

• Created kinetic library, 2012_Matsugi_C3H3_C7H7_highP, for benzyl +

  Show description for c7fefc1
  

  zjburas

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  mliu49

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  c7fefc1

• Created new kinetic library, phenyl_diacetylene_effective, for effective

  Show description for 27cdf87
  

  zjburas

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  mliu49

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  27cdf87

• Created kinetic library, 2017_Mebel_C6H4C2H_C2H2_highP, for part of

  Show description for a6b7a03
  

  zjburas

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  mliu49

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  a6b7a03

• Created kinetic library, 2017_Mebel_C6H5C2H2_C2H2_highP, for part of

  Show description for 51a513f
  

  zjburas

  authored and

  mliu49

  committed
  51a513f

• Created kinetic library, 2017_Mebel_C6H5_C2H2_highP, for phenyl radical

  Show description for 9e028ee
  

  zjburas

  authored and

  mliu49

  committed
  9e028ee

• Created kinetic library, 2009_Sharma_C5H5_CH3_highP, for CPD'yl + CH3

  Show description for ccc265e
  

  zjburas

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  mliu49

  committed
  ccc265e

• Remove unhelpful long descriptions in kinetics libraries

  Show description for 2581df0
  mliu49

  committed
  2581df0