Dear Biovia Community, 

I recently started using COSMOtherm, and I am facing some problems with its calculations. I am trying to compute the ensemble vapor pressure of a compound from the results of each conformer. I have tried several approaches, from using the partial pressure of each conformer printed in the output (by setting the flag wconf) to using the conformers' free energies and the formula in the manual, but the results always diverge from the compound vapor pressure. Could you explain to me why? How does COSMOtherm compute this ensemble vapor pressure? Could I reproduce this value by manual calculation using the conformers' contribution?

Yours faithfully,

Lucas Bandeira