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| Format: | Recurso digital |
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Zenodo
2025
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| Online Access: | https://doi.org/10.5281/zenodo.18031289 |
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| _version_ | 1866901483489853440 |
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| author | Hemingway, Jordon Hughes, Eleanor Rachel Johnston, David |
| author_facet | Hemingway, Jordon Hughes, Eleanor Rachel Johnston, David |
| contents | <p>This dataset contains all Gaussian output files containing frequencies and ZPEs, including anharmonic ZPEs where available, calculated using both the B3LYP/631+G(d,p) and CCSD/aug-cc-pVTZ methods, as well as analysis scripts used to generate all results, tables, and figures for manuscript "Theoretical estimates of equilibrium clumped-isotope distributions for aqueous O2 and fourteen sulfoxyaniosn" by Eleanor R. Hughes, Jordon D. Hemingway, and David T. Johnston.</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_18031289 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | All supporting data for "Theoretical estimates of equilibrium clumped-isotope distributions for aqueous O2 and fourteen sulfoxyanions" Hemingway, Jordon Hughes, Eleanor Rachel Johnston, David <p>This dataset contains all Gaussian output files containing frequencies and ZPEs, including anharmonic ZPEs where available, calculated using both the B3LYP/631+G(d,p) and CCSD/aug-cc-pVTZ methods, as well as analysis scripts used to generate all results, tables, and figures for manuscript "Theoretical estimates of equilibrium clumped-isotope distributions for aqueous O2 and fourteen sulfoxyaniosn" by Eleanor R. Hughes, Jordon D. Hemingway, and David T. Johnston.</p> |
| title | All supporting data for "Theoretical estimates of equilibrium clumped-isotope distributions for aqueous O2 and fourteen sulfoxyanions" |
| url | https://doi.org/10.5281/zenodo.18031289 |