error in bond dissociation energy of gas phase molecule

[Jun]

Sorry for the late reply. I was waiting for pbe number using gaussian.
Here are the results.
                  cp2k               gaussian
pseudo        2.36 eV
all elect.      2.87 eV           2.73 eV

Similar trend as we found for blyp. with pseudo, it is about 0.5 eV
smaller than all elect.

Jun

On Apr 7, 5:26 am, Teodoro Laino <teodor... at gmail.com> wrote:
> Hi Jun,
>
> I was wondering: did you try with a different XC functional ?
> Could you do the same test with PBE  and GPW (comparing cp2k and gaussian) ?
>
> Thanks
> Teo
>