Published September 2, 2016
| Version v1
Dataset
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Development of predictive models of the kinetics of a hydrogen abstraction reaction combining quantum-mechanical calculations and experimental data
Authors/Creators
- 1. Imperial College London
- 2. Process Studies Group, Syngenta, Switzerland
- 3. Process Studies Group, Syngenta, UK
Description
The files contain the electronic structure calculations for all the levels of theory tested in this work.
Files
Files
(38.1 kB)
| Name | Size | Download all |
|---|---|---|
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md5:43f21805c6dac8384e6b30da6886412f
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22.6 kB | Download |
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md5:9cc2fbda8224764168350c4c8fa486a9
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15.5 kB | Download |
Additional details
Related works
- Is supplement to
- 10.1021/acs.iecr.6b03443 (DOI)