Dear Sir/ Madam,

I have a question about the information in the COSMOtherm outputs and the parameters used in the 2021 and 2024 versions.

Regarding the output, when setting the flag wconf in the input, the following information is printed:

Normalized weight factor of molecule in compound:         0.00288

Normalized weight factor of molecule in gas phase:         0.00528

What do these weights mean, and how are they computed? Additionally, I am trying to compute the compound ensemble vapor pressure from the conformer's data. Should I use these weights in this process? In addition, regarding the dE, I did some tests with a single conformer and noticed that the value I computed for dE differs from the one printed in the output for "Averaging corr dE". I did this by summing "Gas-COSMO energy gap -(E_COSMO - E_Gas)" to "E_COSMO-E_gas+dE". Shouldn't they be the same?

In addition, what is the 'dE' used in "Free energy of molecule in mix (E_COSMO+dE+Mu)" and "E_COSMO+dE"? Is it the "Averaging corr dE" printed in the output?

Regarding the parameters, I tested using the "BP_TZVPD_FINE_21.ctd" and "BP_TZVPD_FINE_24.ctd" files. It turned out that the printed values in the output were different. Is there a reason for this? Was there any change in the parameter file?

Yours faithfully,

Lucas Bandeira