Not urgent: more details on reaction calculator

[Alireza Faghaninia]

Hi, I just used the reaction calculator to calculate the formation energy of CuO to be -1.907. If I only use DFT energies from MP, I get the formation energy of -2.4098. I guess this is because a reference energy of -5.1864 eV is used for gaseous O instead of the DFT energy of -4.9355 ? If yes, it would be nice to also include this as a warning or in the reaction calculator documentation as part of a list of gaseous elements reference energy values and how they were calculated/obtained. If this list is already available, could you please point me to it?

Thanks,

Alireza

[Shyue Ping Ong]

The reference list is in the pymatgen.entries.compatibility yaml files.

Shyue Ping

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