Configuration Set

SPICE PubChem Set 6 Single Points Dataset v1.2__CS_vw4n66l0as2b_0



Name SPICE PubChem Set 6 Single Points Dataset v1.2
Extended ID SPICE PubChem Set 6 Single Points Dataset v1.2__CS_vw4n66l0as2b_0
Description Configurations in the SPICE dataset from PubChem Set 6 Single Points Dataset v1.2
Elements C (40.18%)
H (42.73%)
O (6.36%)
Cl (0.74%)
F (0.91%)
N (7.51%)
S (1.25%)
Br (0.23%)
P (0.08%)
I (0.01%)
Number of Configurations 12,550
Number of Atoms 489,450
Configurations
Datasets DS_kg0dv12aiq97_0
ColabFit ID CS_vw4n66l0as2b_0
Files colabfitspec.json

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