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NCAR / chemistry-cafe

Web application to track chemical mechanisms, reactions, and chemicals
Apache License 2.0
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Troe reaction output to MusicBox format is incorrect #28

Closed mattldawson closed 1 month ago

mattldawson commented 1 year ago

The output of Troe reactions to MusicBox format incorrectly assigns -kinf_B to N.

For example, this current output:

        {
          "type": "TROE",
          "k0_A": 2.4e-30,
          "k0_B": -3,
          "kinf_A": 1.6e-12,
          "N": -0.1,
          "reactants": {
            "NO3": { },
            "NO2": { }
          },
          "products": {
            "N2O5": { }
          }
        }

should be:

        {
          "type": "TROE",
          "k0_A": 2.4e-30,
          "k0_B": -3,
          "kinf_A": 1.6e-12,
          "kinf_B": 0.1,
          "reactants": {
            "NO3": { },
            "NO2": { }
          },
          "products": {
            "N2O5": { }
          }
        }
K20shores commented 1 month ago

Closing as this does not apply to the new version of chemistry cafe.