From owner-chemistry@ccl.net Sat Nov 26 20:28:00 2005 From: "Hugo Martiniano hugomartiniano_-_sapo.pt" To: CCL Subject: CCL: How to calculate the solvation enthalpy Message-Id: <-30075-051126200159-11529-y5NjYM+TedxiD7QIzUqJjA/./server.ccl.net> X-Original-From: "Hugo Martiniano" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0001_01C5F2E5.C2AAE760" Date: Sun, 27 Nov 2005 00:01:46 -0000 MIME-Version: 1.0 Sent to CCL by: "Hugo Martiniano" [hugomartiniano(0)sapo.pt] This is a multi-part message in MIME format. ------=_NextPart_000_0001_01C5F2E5.C2AAE760 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hello I want to calculate solvation enthalpies for some molecules using PCM, but these methods calculate Gibbs energies and not enthalpies. Is there a straightforward method to calculate the enthalpy from the Gibbs energy that the PCM methods produce? If not does anyone have any suggestions on how to do this? Thank you, Hugo ------=_NextPart_000_0001_01C5F2E5.C2AAE760 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hello

 

I want to calculate = solvation enthalpies for some molecules using PCM, = but these methods calculate Gibbs energies and not = enthalpies.

Is there a = straightforward method to calculate the enthalpy from the Gibbs energy that the PCM = methods produce?

If not does anyone = have any suggestions on how to do this?

 

Thank = you,

Hugo<= /font>

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