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Where in the mechanism can I include the SMILES data to have Chemkin read it?

- June 6, 2022 at 8:33 am
  
  FAQ
  Participant
  
  SMILES data can be included in thermo portion of a mechanism or in a standalone Thermo file. The instructions on formatting are in the Reaction Workbench manual. An example of a thermo file that contains SMILES data is below. ( The full file can be found in your ANSYS v18.2 installation at: …ANSYS Incv182reactiondataC2_NOx.inp)
  
  THERMO ALL
  300.000 1000.000 5000.000
  ! [_ SMILES=”[H]” _]
  ! [_ INCHI=”INCHI=1/H” _]
  ! [_ CAS=”12385-13-6″ _]
  H -THERMH 1 G 300.00 5000.00 1000.00 1
  2.50104422E+0 0.00000000E+0 0.00000000E+0 0.00000000E+0 0.00000000E+0 2
  2.54747466E+4 -4.65341317E-1 2.50104422E+0 0.00000000E+0 0.00000000E+0 3
  0.00000000E+0 0.00000000E+0 2.54747466E+4 -4.65341317E-1 4
  ! [_ SMILES=”[H][H]” _]
  ! [_ INCHI=”INCHI=1/H2/H1H” _]
  ! [_ CAS=”1333-74-0″ _]
  H2 121286H 2 G 300.00 5000.00 1000.00 1
  2.99142300E+0 7.00064400E-4 -5.63382900E-8-9.23157800E-12 1.58275200E-15 2
  -8.35034000E+2 -1.35511000E+0 3.29812400E+0 8.24944200E-4 -8.14301500E-7 3
  -9.47543400E-11 4.13487200E-13 -1.01252100E+3 -3.29409400E+0 4

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