exo-TS, gas phase , Lit: E = -823.534276318, G = -823.387812 calc E =-823.534276310, DE = 0.0 kcal/mol. G = -823.387812, DG=0.0, GN 0.000004281
DOI: 10.14469/hpc/13240 Metadata
Created: 2023-09-06 15:32
Last modified: 2024-08-08 08:31
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-TS-OBS-gas-phase.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| exo-TS-OBS-gas-phase.log | 140KB | chemical/x-gaussian-log | Gaussian log file |
| endo-react-gas.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| exo-OBS-gas-14-195.txt | 1KB | text/plain | Kinosot output,14-d |
| exo-OBS-gas-13-195.txt | 1KB | text/plain | Kinosot output,13-d |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13256 | Mechanism of the Swern oxidation: replicating the original gas phase G03 calculations of Kinetic isotope effects. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13239 | endo-TS isomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.387812 |
| inchi | InChI=1S/C7H7O.C2H5S/c8-6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2;1H2,2H3 |
| inchikey | FYDBOVZHGMIMCA-UHFFFAOYSA-N |
| KIE | 1H/2H |