Units

[mattwelborn]

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]

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