Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

just my two cents:

1. As to desolvation energies, check if the geometry of EC was relaxed or kept frozen?

2. Did you incorporate the BSSE correction into calculations of
solvation/desolvation energies  It is really important to take
it into account!

Regards,
Alex Granovsky


On Sat Jun 26 '10 4:27pm, Mahesh Bhatt wrote
--------------------------------------------
>Dear all,
>I want to calculate the desolvation energy of Li+ ion solvated by EC molecules for coordinations of EC from 1 to 5.
>My equation to calculate desolvation energy is
>[Li+(EC)n+1] = [Li+(EC)n] + (EC)
>I have added input file of EC with output file [Li+(EC)n] to calculate [Li+(EC)n+1] and apply for calculation of desolvation energy. If I was correct, then why the desolvation energy was equal to solvation energy in magnitude? However, reference paper shows a vast difference.
>For example, solvation energies were observed to be -49.20, -92.70, -129.60, -160.60 and -187.40 kcal/mol for coordination 1-5. However, desolvation energies were observed to be 20, 17, 12, 8, and 7 kcal/mol respectively.
>My solvation energies calculated by PC GAMESS are -56.76, -100.10, -128.24, -142.20, and -149.54 kcal/mol respectively. However, my desolvation energy is +56.76kcal/mol for coordination 1.
>Please give me some hints regarding the calculation of desolvation energy in case of the above equation.
>Regards
>Mahesh Bhatt, Ph. D.
>Seoul National University
>Korea