Vibrational Shifts
| 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 Orca 4.0 program
package. The selected data points can be downloaded further below in csv format. |