Gibbs free energies of molecules/reactions

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
dr.don80

Gibbs free energies of molecules/reactions

#1 Post by dr.don80 » Fri Jan 27, 2012 12:41 am

HI,
I wish to calculate the gibbs free energies for various molecules in different reactions. How do I compute the gibbs free energies at different temperatures (entropy, enthalpy)? Any help is greatly appreciated ..
Last edited by dr.don80 on Fri Jan 27, 2012 12:41 am, edited 1 time in total.
Top
alex
Hero Member
Hero Member
Posts: 586
Joined: Tue Nov 16, 2004 2:21 pm
License Nr.: 5-67
Location: Germany

Gibbs free energies of molecules/reactions

#2 Post by alex » Fri Jan 27, 2012 10:00 am

Hi,

dig that:

http://www.gaussian.com/g_whitepap/thermo.htm

It's outlined very nicely!

Cheers,

alex
Last edited by alex on Fri Jan 27, 2012 10:00 am, edited 1 time in total.
Top
Post Reply

Return to “Using VASP”