endo-reactant replicating G03 lit calc( Lit: E =-823.551090020, G = -823.40459), re-opt to remove -ve frequency, RMS 0.000018762, E = -823.5516306 ,G =-823.403055 DG = +0.71
DOI: 10.14469/hpc/13183 Metadata
Created: 2023-08-31 08:50
Last modified: 2023-09-09 20:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| endo-react-OBS-IEFPCM-2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| endo-react-OBS-IEFPCM-2-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13221 | Mechanism of the Swern oxidation: replicating the original G03 calculations, endo-isomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.403055 |
| 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 |