Reactant, 360 rotation to explore conformations, Def2-TZVPP + Dispersion/DCM 4 degree steps tight optimization
DOI: 10.14469/hpc/13355 Metadata
Created: 2023-10-12 07:17
Last modified: 2024-04-17 13:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation. The rotation around 12-15-16-17 (S-O bond) is coupled with that around 16-1512-13 (C-O bond), which is why a 360 degree rotation does not return the system to the original starting point.
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Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-react-R-3-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| exo-react-R-3-2.log | 20MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 25MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| exo-react-12-15-16-17.svg | 85KB | image/svg+xml | Torsion profiles showing two principle conformations |
| exo-react-16-15-12-13.svg | 90KB | image/svg+xml | Torsion profiles showing two principle conformations |
| index.html | 838 | text/html | Root document, V1 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13337 | Mechanism of the Swern oxidation: Conformational analysis of reactants 2 and 3 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13346 | Optimised exo |
| References | 10.14469/hpc/13352 | Optimized endo |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.400723 |
| inchi | InChI=1S/C9H12OS/c1-11(2)10-8-9-6-4-3-5-7-9/h3-7H,1,8H2,2H3 |
| inchikey | DGDMAZFEOJLLBP-UHFFFAOYSA-N |