Dataset

Paramagnetic_lanthanide_compounds


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Species content of dataset


Name :
Paramagnetic_lanthanide_compounds
Authors :
Barak Alnami, Jon G. C. Kragskow, Jakob K. Staab, Jonathan M. Skelton, Nicholas F. Chilton
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.
DOI :
https://doi.org/10.60732/cd8c58b7 https://commons.datacite.org/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.
ColabFit ID :
DS_cm3cr5kgqomw_0
Extended ID :
Paramagnetic_lanthanide_compounds__Alnami-Kragskow-Staab-Skelton-Chilton__DS_cm3cr5kgqomw_0
Date Added :
2024-01-22
License :
CC-BY-4.0
Downloads :
45
Num. Configurations :
41,746
Num. Atoms :
28,418,566
Calculated Property Types :
atomic_forces 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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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