Extended training set partly employed for AC2, LS2 and LS3 in the Hydra Challenge.

The structures of the mono-hydrates (i.e. a molecule and hydrogen-bonded water) sets were optimized, followed by a frequency calculation at the B3LYP/aug-cc-pVTZ + D3 level of theory using Gaussian09. Harmonic frequency and SMILES strings are given in the comment line of each .xyz file. For further information, look at the supporting information for the UniBas submission.

• Paper: 10.26434/chemrxiv-2023-wd261-v2
• Challenge: https://qmbench.net/challenges/hydra/hydra

M.Meuwly email: [email protected]