pKa Calculation

pKa Calculation

Postby Rintontin » Sun May 25, 2014 5:12 pm

Hi...

I would like that NBO may calculate the dissociation constants pKa.
Could be possible to create a module specially designed for that task?

Thank you...
Rintontin
 
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Re: pKa Calculation

Postby ericg » Thu May 29, 2014 6:19 am

Calculating pKa's is not in the scope of NBO. Interpreting differences in pKa's may be, but it's not clear to me what functionality in NBO, beyond that which is already available, would be useful in this regard.

Eric
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Re: pKa Calculation

Postby Rintontin » Sun Jun 01, 2014 10:13 am

Hi...

I found an interesting book on this topic:
Computational Approaches for the Prediction of pKa Values.

:P
Rintontin
 
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