I've seen QM9, which is a large database of small organic molecules with their HOMO & LUMO energies. The HOMO-LUMO gap looks suspiciously large to me. Is this because of the DFT errors, the (relatively) small basis set used, or other reasons? Do you know of a more accurate database of LUMO energies of small organic molecules?
Frank T. Edelmann
Dear Tim Holme thank you for your interesting technical question. Please have a look at the following potentially useful article:
QM-sym, a symmetrized quantum chemistry database of 135 kilo molecules
https://www.nature.com/articles/s41597-019-0237-9
This paper is Open Access and can be freely downloaded from the general internet.
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