Data Vibrational wavenumbers
Source several authors, annotated
Short description The database comprises more than 80 data points for O-H and O-D stretching wavenumbers for selected dimers. It also comprises monomer information from which the vibrational shifts (upon complexation) are derived. Comparison is made to harmonic vibrational wavenumbers computed at the B3LYP-D3(BJ,abc)/def2-TZVP level of theory (dispersion corrections with Becke-Johnson damping and three-body corrections included). The calculations were carried out with the Gaussian (versions 09/16, annotated) program package.

The selected data points can be downloaded further below in csv format.