I find that the MP formation energies differ considerably from literature values for BrF3 and BrF5. I give data for BrF3 here.
MP Formation Ener, in eV (then corrected for number of atoms and converted to kJ/mol) = -1.263 → -487.5
NIST Webbook (and other resources -255.6 kJ/mol.
The same discrepancies occur using reaction calculators.
I have tried NaCl and CaCl2 but find no inconsistencies for them.
MP does not have other Br halides to test. Is this a problem with bromine?
Can confirm that you did the conversion from eV/atom to kJ/mol correctly. Unfortunately, I wouldn’t be surprised if this is an error in the DFT calculations.
MP recently released some DFT data calculated with the newer r2SCAN functional which is often more accurate for things like this. You can check out that data on the MP site by generating the Br-F binary phase diagram and selecting R2SCAN from the drop-down menu on the left:
You’ll notice this raises the formation energy of BrF3 to a more positive value of -0.919 eV/atom. This still differs from the experimental value, obviously, but is a step in the correct direction.
Thank you for your response. It is helpful to know some of the limitations of MP results!