Published May 19, 2016
| Version v1
Dataset
Open
Dataset for "A QM-CAMD approach to solvent design for optimal reaction rates"
Creators
- 1. Imperial College London
Description
Dataset accompanying "A QM-CAMD approach to solvent design for optimal reaction rates".
All Gaussian09 files for Step 2 of the proposed QM-CAMD algorithm
Sample GAMS file for Step 4
Excel spreadsheet containing a summary of results for all 3 case studies
Files
Gaussian.zip
Files
(52.4 MB)
| Name | Size | Download all |
|---|---|---|
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md5:8116602b1e580188f7c3ed08043ae8a9
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86.3 kB | Download |
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md5:a760f93b520ddf781fed802131399b79
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52.1 MB | Preview Download |
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md5:8f02670eb3c0b9d62382c45009d873f3
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147.4 kB | Download |
Additional details
Related works
- Is supplement to
- 10.1016/j.ces.2016.09.032 (DOI)