Ceilidh ... How to calculate desolvation energy using PC GAMESS?

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How to calculate desolvation energy using PC GAMESS?

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

Sat Jun 26 '10 4:27pm

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