Hello everyone,

I'm working on incorporating the temperature dependency of Gibbs free energy into the QSPR method using Walden’s rule. However, I have some questions regarding the “Dcpfus_estimate” keyword mentioned in the documentation:

1. How do I activate this procedure? Is it as simple as clicking on the check mark in Fig. 1?

2. Is the default entropy change set to 0.0135 kcal/mol·K? If so, do I need to enter this value manually in the interface?

Thanks a lot for your assistance!

Best regards,

W.M. Wei.

                                                                                                  fig.1