Published September 2, 2022
| Version v1
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Supplementary CIF files for "Shedding Light on the Enigmatic TcO2 ⋅ xH2O Structure with Density Functional Theory and EXAFS Spectroscopy"
Description
Optimized geometries from the paper "Shedding Light on the Enigmatic TcO2 ⋅ xH2O Structure with Density Functional Theory and EXAFS Spectroscopy" (https://doi.org/10.1002/chem.202202235), provided in CIF format.
All structures were fully optimized (lattice vectors and atomic coordinates) using AMS/BAND (https://www.scm.com/) with the PBE density functional, scalar relativistic effects (ZORA), and numerical atomic orbitals (NAOs) augmented with a triple-zeta polarized (TZP) set of Slater-type basis functions. For the chains, D3 dispersion corrections were also included.
Notes
The research was funded by the European Commission (EC) through the EURAD FUTURE T3 project (H2020-847593) and by the German Federal Ministry of Education and Research (BMBF) through the KRIMI project (02NUK056C).
Files
optdgeometries.zip
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(10.6 kB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.202202235 (DOI)
References
- A. F. Oliveira, A. Kuc, T. Heine, U. Abram, A. C. Scheinost, Chem. Eur. J. 2022, 28, e202202235.