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Units #1

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mattwelborn opened this issue Nov 4, 2019 · 1 comment

mattwelborn commented Nov 4, 2019

Apologies if this information is available somewhere and I missed it. What are the units of various quantities in this data set?

My best guesses are:

coordinates: Bohr
energy: Hartree
force: Hartree/Bohr
charge/density: a.u.
dipole: debye

kryczko commented Sep 16, 2021

i believe the coordinates are in units of Angstrom, along with the forces. @isayev could you correct me if I am wrong?

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