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|
|Date of data production||25 Feb 2019|
Mansell, S. M. (Creator), Haddow, M. (Creator) (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. Heriot-Watt University. for_pub(.zip). 10.17861/c8b6b503-6574-4cf0-b719-4c1f4f80371a