{"id":157350,"date":"2022-06-06T08:33:41","date_gmt":"2022-06-06T08:33:41","guid":{"rendered":"\/knowledge\/forums\/topic\/where-in-the-mechanism-can-i-include-the-smiles-data-to-have-chemkin-read-it-2\/"},"modified":"2022-06-06T08:33:41","modified_gmt":"2022-06-06T08:33:41","slug":"where-in-the-mechanism-can-i-include-the-smiles-data-to-have-chemkin-read-it-2","status":"publish","type":"topic","link":"https:\/\/innovationspace.ansys.com\/knowledge\/forums\/topic\/where-in-the-mechanism-can-i-include-the-smiles-data-to-have-chemkin-read-it-2\/","title":{"rendered":"Where in the mechanism can I include the SMILES data to have Chemkin read it?"},"content":{"rendered":"<p>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: &#8230;ANSYS Incv182reactiondataC2_NOx.inp) <\/p>\n<p> THERMO ALL<br \/> 300.000 1000.000 5000.000 <br \/> !  [_ SMILES=&#8221;[H]&#8221; _] <br \/>!  [_ INCHI=&#8221;INCHI=1\/H&#8221; _] <br \/>!  [_ CAS=&#8221;12385-13-6&#8243; _] <br \/> H -THERMH 1 G 300.00 5000.00 1000.00 1<br \/> 2.50104422E+0 0.00000000E+0 0.00000000E+0 0.00000000E+0 0.00000000E+0 2<br \/> 2.54747466E+4 -4.65341317E-1 2.50104422E+0 0.00000000E+0 0.00000000E+0 3 <br \/> 0.00000000E+0 0.00000000E+0 2.54747466E+4 -4.65341317E-1 4 <br \/>!  [_ SMILES=&#8221;[H][H]&#8221; _]<br \/> ! [_ INCHI=&#8221;INCHI=1\/H2\/H1H&#8221; _]<br \/> ! [_ CAS=&#8221;1333-74-0&#8243; _]<br \/> H2 121286H 2 G 300.00 5000.00 1000.00 1<br \/> 2.99142300E+0 7.00064400E-4 -5.63382900E-8-9.23157800E-12 1.58275200E-15 2<br \/> -8.35034000E+2 -1.35511000E+0 3.29812400E+0 8.24944200E-4 -8.14301500E-7 3<br \/> -9.47543400E-11 4.13487200E-13 -1.01252100E+3 -3.29409400E+0 4 <\/p>\n","protected":false},"template":"","class_list":["post-157350","topic","type-topic","status-publish","hentry","topic-tag-ansys-fluent","topic-tag-chemkin"],"aioseo_notices":[],"aioseo_head":"\n\t\t<!-- All in One SEO 4.9.10 - aioseo.com -->\n\t<meta name=\"description\" content=\"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\" \/>\n\t<meta name=\"robots\" content=\"max-image-preview:large\" \/>\n\t<link rel=\"canonical\" href=\"https:\/\/innovationspace.ansys.com\/knowledge\/forums\/topic\/where-in-the-mechanism-can-i-include-the-smiles-data-to-have-chemkin-read-it-2\/\" \/>\n\t<meta name=\"generator\" content=\"All in One SEO (AIOSEO) 4.9.10\" \/>\n\t\t<meta property=\"og:locale\" content=\"en_US\" \/>\n\t\t<meta property=\"og:site_name\" content=\"Ansys Knowledge | Ansys Innovation Space\" \/>\n\t\t<meta property=\"og:type\" content=\"article\" \/>\n\t\t<meta property=\"og:title\" content=\"Where in the mechanism can I include the SMILES data to have Chemkin read it? | Ansys Knowledge\" \/>\n\t\t<meta property=\"og:description\" content=\"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\" \/>\n\t\t<meta property=\"og:url\" content=\"https:\/\/innovationspace.ansys.com\/knowledge\/forums\/topic\/where-in-the-mechanism-can-i-include-the-smiles-data-to-have-chemkin-read-it-2\/\" \/>\n\t\t<meta property=\"article:published_time\" content=\"2022-06-06T08:33:41+00:00\" \/>\n\t\t<meta property=\"article:modified_time\" content=\"2022-06-06T08:33:41+00:00\" \/>\n\t\t<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n\t\t<meta name=\"twitter:title\" content=\"Where in the mechanism can I include the SMILES data to have Chemkin read it? | Ansys Knowledge\" \/>\n\t\t<meta name=\"twitter:description\" content=\"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. 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