Dataset

C7H10O2


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Name C7H10O2
Extended ID C7H10O2_RamakrishnanDralRuppLilienfeld__DS_olmzgsz9hmxy_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
DOI 10.60732/64be4f16
https://commons.datacite.org/doi.org/10.60732/64be4f16
https://doi.datacite.org/dois/10.60732%2F64be4f16
https://doi.org/10.60732/64be4f16

Cite as: Ramakrishnan, R., Dral, P., Rupp, M., and Lilienfeld, O. A. "C7H10O2." ColabFit, 2023. https://doi.org/10.60732/64be4f16.
For other citation formats, see the DataCite Fabrica page for this dataset.
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 (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_olmzgsz9hmxy_0
Files colabfitspec.json

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