Dataset

Paramagnetic_lanthanide_compounds


Download Original Data Files 4.4 GB
Download Dataset Parquet Files 736.3 MB

Species content of dataset



Name :
Paramagnetic_lanthanide_compounds
Extended ID :
Paramagnetic_lanthanide_compounds__Alnami-Kragskow-Staab-Skelton-Chilton__DS_cm3cr5kgqomw_0
ColabFit ID :
DS_cm3cr5kgqomw_0
Files :
colabfitspec.json
Description :
This dataset is composed of fully-deuterated Gd(III) analogue d-[GdL] in a variety of solvent materials, including MeOH, D2O and d6-DMSO.
Authors :
Barak Alnami, Jon G. C. Kragskow, Jakob K. Staab, Jonathan M. Skelton, Nicholas F. Chilton
DOI :
10.60732/cd8c58b7 https://commons.datacite.org/doi.org/10.60732/cd8c58b7 https://doi.datacite.org/dois/10.60732%2Fcd8c58b7 https://doi.org/10.60732/cd8c58b7 Cite as: Alnami, B., Kragskow, J. G. C., Staab, J. K., Skelton, J. M., and Chilton, N. F. "Paramagnetic lanthanide compounds." ColabFit, 2024. https://doi.org/10.60732/cd8c58b7.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
41,746
Num. Atoms :
28,418,566
Downloads :
8
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (14.56%) Gd (0.15%) H (62.42%) N (0.88%) O (19.51%) S (2.48%)
Methods :
DFT-PBE+D3
Software :
VASP 6.2.0
Publication Link :
https://doi.org/10.48420/22015322.v1
Data Source Link :
https://doi.org/10.1021/jacs.3c01342
Configuration Sets by Name :
Configuration Sets by ID :
Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.