Description
Gaussian log files and xyz file of optimised gas phase structures, QTAIM files and CP2K files for solid state computations.
| Date made available | 25 Feb 2019 |
|---|---|
| Publisher | Heriot-Watt University |
| Date of data production | 25 Feb 2019 |
Computational data to support the publication: Reversible temperature-induced polymorphic phase transitions of [Y(OAr)3] and [Ce(OAr)3] (Ar = 2,6-tBu2-4-MeC6H2): Interconversions between pyramidal and planar geometries
- Stephen M. Mansell (Creator)
- Mairi Haddow (Creator)
Dataset