|Posted on Friday, February 06, 2009 - 11:00 am: |
I know how to calculate the reaction enthalpy Delta H, it is: [Energy(Products) - Energy(Educts)]
(For this, I first calculated the geometries/energies of the educts and products.)
I got good results for Delta H.
Is is possible to calculate the "Gibbs free energy Delta G"? At least I heard about that. I think I probably have to use tabulated entropy values, right?
Can someone please explain me how to get Delta G?
|Posted on Tuesday, June 12, 2012 - 1:48 pm: |
Hi,This is Arup. I am new in this field.Please give me the procedure to calculate absorption and Emission UV-VIS spectrum of a Organic molecule by TD DFT ?