Configuration Set

MISPR-BDE__CS_z7zfxfkv2h8t_0

Name	MISPR-BDE
Extended ID	MISPR-BDE__CS_z7zfxfkv2h8t_0
Description	Configurations from MISPR dataset produced by the MISPR bond dissociation energy (BDE) workflow
Elements	C (29.02%) H (61.19%) N (2.45%) Cl (1.05%) O (3.15%) F (2.45%) S (0.7%)
Number of Configurations	28
Number of Atoms	286
Configurations	CO_1513463569286080820 CO_2101166120183968696 CO_1364543739227044162 CO_2095669935522078617 CO_1533609585492486710 CO_381565281801914754 CO_2079484794387947210 CO_979786499827458383 CO_874757974644595373 CO_1821327722875818749 CO_559499799382699247 CO_650576099619374347 CO_1072030223268985612 CO_2140908022038420510 CO_1229853051043162107 CO_1577021057316551945 CO_929175636227389855 CO_1600696382610703899 CO_1456939716540217203 CO_2024814054456141017 CO_2082920234461035015 CO_972267373171809087 CO_201553884029265735 CO_1479724610189936874 CO_1974054183033051059 CO_2142650725071509557 CO_910239290604073204 CO_1774308346589322024
Datasets	DS_rsao7xrpu9ig_0
ColabFit ID	CS_z7zfxfkv2h8t_0
Files	colabfitspec.json

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