Published March 19, 2024
| Version v1
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QCxMS prediction of alkyl halides comparison of GFN1-xTB and GFN2-xTB
Description
Exported Galaxy history containing spectral matching results to compare QCxMS predictions of alkyl halides using GFN1-xTB and GFN2-xTB against their high resolution experimental spectra.
Files
Alkyl-Halides-xtb1-vs-xtb-vs-experimental.rocrate.zip
Files
(573.2 kB)
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md5:167d3f61e0a6faaa90c1a179f68f8832
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Additional details
Related works
- Has part
- Dataset: 10.5281/zenodo.4471217 (DOI)
- Is derived from
- Dataset: 10.5281/zenodo.10838522 (DOI)