exo-react replicating G03 lit calc( Lit: E = -823.551316504, G =-823.406161), no sphere ==> 2 -ve => re-opt, E = -823.551571694 , G = -823.403415, GN 0.000004741
DOI: 10.14469/hpc/13190 Metadata
Created: 2023-08-31 19:08
Last modified: 2023-10-09 11:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-react-OBS-IEFPCM-7.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| exo-react-OBS-IEFPCM-7.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-2.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/13222 | Mechanism of the Swern oxidation: replicating the original G03 calculations, exo-isomer |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13186 | original coordinates |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.403415 |
| 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 |