Description
This dataset contains the structures related to the dimerization of HCN molecules to iminoacetonitrile, adsorbed on periodic models of the (120), (101) and (111) forsterite surfaces. The stationary points for the dimerization of HCN to methanimidoyl isocyanide in the gas-phase are also reported. All structures are optimized at the PBE-D*N level, as described in Bancone et al. 2025.
Resources
| Name | Format | Description | Link |
|---|---|---|---|
| Unknown Resource | Unknown | Open resource | |
| Unknown Resource | Unknown | Open resource |