Dataset

Paramagnetic_lanthanide_compounds



Download Dataset XYZ file

Name Paramagnetic_lanthanide_compounds
Extended ID Paramagnetic_lanthanide_compounds_AlnamiKragskowStaabSkeltonChilton__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
Elements C (14.56%)
Gd (0.15%)
H (62.42%)
N (0.88%)
O (19.51%)
S (2.48%)
Number of Data Objects 41,748
Number of Configurations 41,748
Number of Atoms 28,419,876
Links https://doi.org/10.48420/22015322.v1
https://doi.org/10.1021/jacs.3c01342
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
Data Objects Too many to display
ColabFit ID DS_cm3cr5kgqomw_0
Files colabfitspec.json

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.