Dataset

C7H10O2


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
Links https://doi.org/10.6084/m9.figshare.c.978904.v5
https://doi.org/10.1038/sdata.2014.22
Configuration Sets by Name
Configuration Sets by ID
Data Objects
ColabFit ID DS_i5fgvjuup0h9_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.