Hello, I have a doubt regarding WHICH type of energy does Avogadro calculate. Formation entalphy? I don’t think so because I compared it to bibliographic data and it’s not the same. From what experimental data does the program calculate the energy?
It depends on which force field you’re using. By default, it will use the MMFF94 energy, which is intended to simulate a heat of formation, but of course it’s a classical force field, so it’s not terribly accurate.
Hope that helps!
Okay thank you. But if I want to compare it to bibliographic data to prove that is elegible for my Chemistry project, where can I find data that is similar to the Avogadro energy values with MMFF94 force field?