Subject: Solvation energy of H2O in water in PCM model

From: "fuyao" <[email-masked]>
Date: Sat, 22 Feb 2003 20:54:01 +0800

Hello, everybody!

I want to know what is the solvation energy of H2O in water according to PCM model in Gaussian software.Does the solvation energy equal to the vaporization energy(H2O (liquid, 298K, 1atm) à H2O (gas,1 atm, 298K))?What is the reaction equation for the solvation energy of water (the state of every species in the equation?) which difine in Gaussian PCM model?

Thank you very much in advance.

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Dr.Yao Fu
Department of Chemistry
University of Science & Technology of China
Hefei, Anhui 230026P. R. China
Tel:86-551-3640051(House)
86-551-3606640(Office)
Mobile:86-13855190155
Fax:86-551-3606689
E-mail: [email-masked]
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