exo-TS1 replicating G03 lit calc( Lit: E = -823.546858207, G = -823.401398) Single point at lit geometry, sphere 14, SCF 10, 2e -14, ΔE = -823.546818403, kcal/mol, ΔG = -823.399836 kcal, GN 0.000134003
DOI: 10.14469/hpc/13226 Metadata
Created: 2023-09-03 14:18
Last modified: 2023-09-06 09:02
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-TS1-OBS-IEFPCM-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| exo-TS1-OBS-IEFPCM-2.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 |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13222 | Mechanism of the Swern oxidation: replicating the original G03 calculations, exo-isomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.399836 |
| 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 |