endo-reactant replicating G03 lit calc( Lit: E =-823.551090020, G = -823.404599) no sphere, E =-823.551090027 , G =-823.401106 =>2 -ve ν -144 and -3 cm-1. GN 0.000765607
DOI: 10.14469/hpc/13188 Metadata
Created: 2023-08-31 15:33
Last modified: 2023-09-06 08:57
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-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| endo-react-OBS-IEFPCM-4.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 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13221 | Mechanism of the Swern oxidation: replicating the original G03 calculations, endo-isomer |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13191 | Re-optimised coordinates |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.401106 |
| 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 |