Sent to CCL by: "Hugo Martiniano" [hugomartiniano(0)sapo.pt]
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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
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<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>Hello<o:p></o:p></span></font></p>
<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=3DMsoNormal><font size=3D2 face=3DArial><span
lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>I want to calculate =
<span
class=3DSpellE>solvation</span> enthalpies for some molecules using
PCM, =
but
these methods calculate Gibbs energies and not =
enthalpies.<o:p></o:p></span></font></p>
<p class=3DMsoNormal><font size=3D2 face=3DArial><span
lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>Is there a =
straightforward
method to calculate the enthalpy from the Gibbs energy that the PCM =
methods
produce?<o:p></o:p></span></font></p>
<p class=3DMsoNormal><font size=3D2 face=3DArial><span
lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>If not does anyone =
have any suggestions
on how to do this?<o:p></o:p></span></font></p>
<p class=3DMsoNormal><font size=3D2 face=3DArial><span
lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'><o:p> </o:p></span=
</font></p>
<p class=3DMsoNormal><font size=3D2 face=3DArial><span
lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>Thank =
you,<o:p></o:p></span></font></p>
<p class=3DMsoNormal><font size=3D2 face=3DArial><span
lang=3DEN-GB =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-GB'>Hugo<o:p></o:p></span><=
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