endo-react, gas phase (Lit: E = -823.542959896, G = -823.395963) calc E =-823.542959888, DE = 0.00000502024 kcal/mol. G = -823.395963, DG =0.0, GN 0.000001369
DOI: 10.14469/hpc/13238 Metadata
Created: 2023-09-06 15:31
Last modified: 2023-09-11 12:30
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation. Endo/exo energies 823.38781 and
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| endo-React-OBS-gas-phase.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| endo-React-OBS-gas-phase.log | 141KB | 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 |
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/13245 | exo- isomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.395963 |
| 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 |