ICAR Research Data Repository for Knowledge Management
VROA spectra in solvent.
Harvard Dataverse (Africa Rice Center, Bioversity International, CCAFS, CIAT, IFPRI, IRRI and WorldFish)
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| Title |
VROA spectra in solvent.
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| Identifier |
https://doi.org/10.7910/DVN/DV38KN
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| Creator |
Morgante, Pierpaolo
Ludowieg, Herbert D. Autschbach, Jochen |
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| Publisher |
Harvard Dataverse
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| Description |
This dataset includes the output files from Gaussian16 calculations including solvent effects through the usage of the C-PCM framework. Gas-phase geometries are labeled as GP+PCM, while the re-optimized geometries have been labeled as PCM. All calculations employed B3LYP-D3(BJ) with the aug-cc-pVDZ and def2-SVPD basis sets.
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| Subject |
Chemistry
Computer and Information Science |
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| Contributor |
Morgante, Pierpaolo
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