iRASPA / RASPA2

Classical molecular simulation code
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Some provided MOFs are not charge-balanced #25

Open Andrew-S-Rosen opened 3 years ago

Andrew-S-Rosen commented 3 years ago

The MIL-88 series of MOFs are provided with a terminal O ligand on each metal. However, in reality, they should all be OH groups. The protons on some of the Zr-MOFs, such as UiO-66, are also missing.