Fix BH2O-36 energy units, change metrics

[kuryla]

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Summary

Errors were nonsensical because the reference energies were in Hartree and predicted energies in eV. Changed reference energies to eV in calc script. Changed all energies to kcal/mol in analysis and modified thresholds to 0.7 kcal/mol (MAE of wB97M-V vs CCSD) and 20 kcal/mol.

Linked issue

Resolves #

Testing

[ElliottKasoar]

Thanks, @kuryla!

I think some stray files got added along with your changes. There's a lowercase copy (bh2o-36) for both the calculation and analysis.

For future reference, it can be helpful to use the -u (--update) flag with git add, which only adds changes in files that are already tracked.

[kuryla]

I see, I removed those irrelevant commits now

[ElliottKasoar]

Looks good, thanks!