Dataset
Paramagnetic_lanthanide_compounds
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| Name | Paramagnetic_lanthanide_compounds |
|---|---|
| Extended ID | Paramagnetic_lanthanide_compounds__Alnami-Kragskow-Staab-Skelton-Chilton__DS_cm3cr5kgqomw_0 |
| 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. |
| 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%) |
| Number of Configurations | 41,748 |
| Number of Atoms | 28,419,876 |
| Links |
https://doi.org/10.1021/jacs.3c01342 https://doi.org/10.48420/22015322.v1 |
| Configuration Sets by Name |
Paramagnetic_lanthanide_compounds_MeOH — Configurations of d-GdL solvated in MeOH from Paramagnetic_lanthanide_compounds dataset Paramagnetic_lanthanide_compounds_DMSO — Configurations of d-GdL solvated in DMSO from Paramagnetic_lanthanide_compounds dataset Paramagnetic_lanthanide_compounds_D2O — Configurations of d-GdL solvated in D2O from Paramagnetic_lanthanide_compounds dataset |
| Configuration Sets by ID |
CS_2rhiuypsdqk9_0 CS_nj3vl2yy0adf_0 CS_x7pb92osij92_0 |
| Calculated Properties | |
| ColabFit ID | DS_cm3cr5kgqomw_0 |
| Files | colabfitspec.json |
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