CCL:G: Calculation of pka



This may not be what you are looking for, but you may want to check out:

Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A 2006, 2493

Their methods are implemented in the free programs GAMESSPLUS (http://comp.chem.umn.edu/gamessplus), and add-on module to the free GAMESS program, HONDOPLUS (http://comp.chem.umn.edu/hondoplus), a standalone program based on the HONDO program, and SMxGauss (http://comp.chem.umn.edu/smxgauss), a (relatively) user-friendly front-end to HONDOPLUS that can be used in conjunction with Gaussian03 and its "External" command.

On May 9, 2006, at 3:25 AM, kevin abbot kevanabbot]![yahoo.com wrote:

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Hi folks,
  My question is really simple: are there some programs (free of charge) that permit to calculate pka of a determinated compound?

  Any help is appreciated

  Kevin

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<div>Hi folks,</div>  <div>My question is really simple: are there some programs (free of charge) that permit to calculate pka of a determinated compound?</div>  <div>&nbsp;</div>  <div>Any help is appreciated</div>  <div>&nbsp;</div>  <div>Kevin</div><p>__________________________________________________<br>Do You Yahoo!?<br>Tired of spam?  Yahoo! Mail has the best spam protection around <br>http://mail.yahoo.com 
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