reaction profile

Francesco francesc... at
Wed May 7 15:43:13 UTC 2008

Hi all,

I'm a cp2k newbie (just started my PhD).

I'm trying to obtain the complete free energy profile for the
following proton transfer (not a simple free energy difference between
products and reactants).

 AOH + -OB ---> AO- + HOB

Which is the best method to get it with cp2k ?


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