Conformational search and DFT calculation data investigating effect of geometry quantity, quality and energy calculation method on structure elucidation performance
| datacite.contributor.supervisor | Goodman, Jonathan | |
| datacite.issupplementto.doi | 10.1039/C9OB00840C | |
| datacite.issupplementto.url | https://www.repository.cam.ac.uk/handle/1810/293319 | |
| dc.contributor.author | Ermanis, Kristaps | |
| dc.contributor.author | Goodman, Jonathan | |
| dc.contributor.author | Parkes, Kevin EB | |
| dc.contributor.author | Agback, Tatiana | |
| dc.contributor.orcid | Ermanis, Kristaps [0000-0001-9703-8758] | |
| dc.contributor.orcid | Goodman, Jonathan [0000-0002-8693-9136] | |
| dc.date.accessioned | 2018-11-22T12:25:35Z | |
| dc.date.available | 2018-11-22T12:25:35Z | |
| dc.description | This dataset contains macromodel conformational search input and output files, Gaussian DFT and GIAO calculation input and output files, as well as NMR description files for DP4 analysis. | |
| dc.description.sponsorship | Medivir Leverhulme Trust Isaac Newton Trust | |
| dc.format | All of the files can be opened in any text editor. The conformational search output structures can be visualised in Schrodinger Maestro. Gaussian output structures can be viewed in GausView, Avogadro, jmol and in most other molecular viewers/editors. | |
| dc.identifier.doi | 10.17863/CAM.32463 | |
| dc.identifier.uri | https://www.repository.cam.ac.uk/handle/1810/285709 | |
| dc.rights | Attribution 4.0 International (CC BY 4.0) | |
| dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | DP4 | |
| dc.subject | NMR | |
| dc.subject | GIAO | |
| dc.subject | Macromodel | |
| dc.subject | Gaussian | |
| dc.title | Conformational search and DFT calculation data investigating effect of geometry quantity, quality and energy calculation method on structure elucidation performance | |
| dc.type | Dataset | |
| dcterms.format | Maestro .mae, .com, .log, .out files, Gaussian .com, .out files. | |
| dcterms.relation | https://github.com/KristapsE/PyDP4 | |
| dcterms.relation | http://www-jmg.ch.cam.ac.uk/ | |
| pubs.funder-project-id | Isaac Newton Trust (17.08(D)) | |
| pubs.funder-project-id | Leverhulme Trust (ECF-2017-255) | |
| rioxxterms.licenseref.uri | https://creativecommons.org/licenses/by/4.0/ | |
| rioxxterms.type | Other |
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