I believe this to be a bug with Avogadro
Operating system and version: ubuntu jammy jellyfish
GFN-NN dialogue returns energy with units (hartree, eV, Kcal/mol)
GFN-NN returns unitless value.
Steps to Reproduce
calculate energy using GFN-NN
Please upload files if appropriate here (or via file-sharing service like Dropbox or Pastebin)
If someone knows what units are used in the meantime, would be happy to learn.
At the moment, the code isn’t doing unit conversion. So I suspect GFN-NN are in Hartree, consistent with the GFN1 / GFN2 energies.
I should say that I’d like to have the codes use kcal/mol or kJ/mol and then offer an option to the user which units to display.
(Some people have very strong feelings about energy units. )
Oh yeah, I’m sure there is some sub-discipline dependence too.