Pre-optimization and pKa

User 6cec6c5ae2

05-10-2011 21:26:49


I want to estimate the pKa of organic molecules. Do I need topre-optimize the geometry using the quantum-chemical program?


Thanks ...


Alexander
Ukraine

ChemAxon e08c317633

06-10-2011 15:55:42

No, pre-optimization is not required.


Zsolt