Training set containing anharmonic frquencies used for NNB-HyDRA-VPT2 model training.
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/cc-pVTZ level of theory using Gaussian09. Anharmonic frequency strings are given in the comment line of each .xyz file.
To be provided
M.Meuwly email: m.meuwly@unibas.ch