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zadorlab / KinBot

Automated reaction pathway search for gas-phase molecules
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About Kinbot, are there any questions in the document "Comprehensive Kinetics on the C7H7 Potential Energy Surface under Combustion Conditions"? #75

Closed liqiang4567 closed 6 months ago

liqiang4567 commented 6 months ago

  1. full_pes.html in SI is a potential energy surface integrating high energy and low energy. If so, is the path of high energy generation manually added to the original low energy potential energy surface?

  2. trimmed_pes***.html, how is the reaction path obtained? By what means? All five entry point paths should be found at full_pes.html. For example: trimmed_pes_cC5H5+C2H2.html file in the following figure. With C5H5+C2H2 as the entry point, why is this?

image

liqiang4567 commented 6 months ago
  1. Hello, can you give me the "We ran a total of 11 such calculations, as there are 3 different adducts that can be formed from vinylpropargyl + acetylene and 8 adducts that can be formed from vinylacetylene + propargyl. "11 structures? Thank you
cmartia commented 6 months ago

The "issues" tab in GitHub are to report problems about the code. Questions regarding publications should be addressed by mailing the authors. Moreover I would appreciate if you could reword your questions in a clearer way.