exo-TS1 replicating G03 lit calc( Lit: E = -823.546858207, G = -823.401398) Single point at lit geometry, sphere 14 => 2-ve, re-opt, => E = -823.546902530 , G = -823.40067, GN 0.000066369,
DOI: 10.14469/hpc/13189 Metadata
Created: 2023-08-31 19:07
Last modified: 2024-08-08 09:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation. TS mode calc -271.52, Lit value -272 DG (exo-endo) = -823.400677 - -823.399837 = 0.52 kcal/mol.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-TS1-OBS-IEFPCM-6.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| exo-TS1-OBS-IEFPCM-6.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 |
| exo-ts1-250-823.392878.log | 75KB | chemical/x-gaussian-log | Temp = 250 |
| exo-ts-original-195-14.txt | 1KB | text/plain | Kinisot output, 195K |
| exo-ts-original-195-13.txt | 1KB | text/plain | Kinisot output, 195K |
| exo-ts-original-250-13.txt | 1KB | text/plain | Kinisot output, 250K |
| exo-ts-original-250-14.txt | 1KB | text/plain | Kinisot output, 250K |
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/12902 | Endo isomer calculated using same conditions |
| References | 10.14469/hpc/13187 | Original coordinates |
| References | 10.14469/hpc/13190 | exo-reactant |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.400677 |
| Gibbs_Energy | -823.392878 |
| 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 |