FAIR Data table 1.a Computed free energies for substitution reactions of 11.
DOI: 10.14469/hpc/7696 Metadata
Created: 2020-12-22 16:58
Last modified: 2021-06-11 17:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
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Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/2097 | Error |
Subject Keywords
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