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aspuru-guzik-group / Tartarus

A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
https://arxiv.org/abs/2209.12487
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Dataset units #2

Closed mhellstr closed 1 year ago

mhellstr commented 1 year ago

What are the units for dipole moment, HOMO-LUMO gap, reaction energy, etc. ?

akshat998 commented 1 year ago

Hello,

The units are as follows: Dipole moment: D HOMO-LUMO gap: eV Reaction energy: kcal/mol

The tables in our paper might be able to help you further (the column descriptions have units) :)

Regards Akshat