The data of this repository has been extracted from the supporting information of Ref. (Thakkar, 2015). All structures have been optimized using density functional theory at the CAM-B3LYP-D3(BJ)/def2-TZVP level of theory.
All experimental reference values are given in Bohr3 the file references.data. The first letter in parentheses denotes the type of experiment:
- O : dipole oscillator
- R : refractive index
- D : dielectric permittivity
- A : combined R and D data
- E : electron-molecule scattering
An H after the comma denoted the high temperature experiment.