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

Dataset

Description

Gaussian log files and xyz file of optimised gas phase structures, QTAIM files and CP2K files for solid state computations.
Date made available25 Feb 2019
PublisherHeriot-Watt University
Date of data production25 Feb 2019

Cite this

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