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
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https://pureapps2.hw.ac.uk/portal/en/datasets/computational-data-to-support-the-publication-reversible-temperatureinduced-polymorphic-phase-transitions-of-yoar3-and-ceoar3-ar--26tbu24mec6h2-interconversions-between-pyramidal-and-planar-geometries(c8b6b503-6574-4cf0-b719-4c1f4f80371a).html
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资源简介：
Gaussian log files and xyz file of optimised gas phase structures, QTAIM files and CP2K files for solid state computations.
提供机构：
Heriot-Watt University
创建时间：
2019-02-25
