exo-react replicating G03 lit calc( Lit: E = -823.551316504, G =-823.406161) Single point at lit geometry, no sphere, ΔE =-823.551316519 kcal/mol, ΔG = -823.400469 kcal/mol => 2 -ve ν -36.3, -17.7 cm-1. GN 0.000732046
DOI: 10.14469/hpc/13186 Metadata
Created: 2023-08-31 15:25
Last modified: 2023-09-07 14:59
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.gjf | 999 | chemical/x-gaussian-input | Gaussian input file |
| exo-react-OBS-IEFPCM.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/13222 | Mechanism of the Swern oxidation: replicating the original G03 calculations, exo-isomer |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13190 | Re-optimised coordinates |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.400469 |
| 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 |