Download Dataset XYZ file

Name C7H10O2
Extended ID C7H10O2_RamakrishnanDralRuppLilienfeld__DS_i5fgvjuup0h9_0
Description 6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory.
Authors Raghunathan Ramakrishnan
Pavlo Dral
Matthias Rupp
O. Anatole von Lilienfeld
Elements C (36.84%)
H (52.63%)
O (10.53%)
Number of Data Objects 6,095
Number of Configurations 6,095
Number of Atoms 115,805
Configuration Sets by Name
Configuration Sets by ID
Data Objects
ColabFit ID DS_i5fgvjuup0h9_0
Files colabfitspec.json

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