Endo_TS1, B2PLYPD3/Def2-QZVPP, superfine, SCRF=DCM, G = -823.137952, ΔG = 5.5, GN 0.000007396, ΔΔG = 0.45 kcal/mol.
DOI: 10.14469/hpc/12928 Metadata
Created: 2023-07-29 07:17
Last modified: 2024-08-06 14:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
G = -823.137952 => @195K -823.121956 and 13-d -823.124642 d-14 -823.125245 DG exo-endo 0.35 kcal/mol Endo -823.132891 13-d @250 Exo G = -823.133522 14-d @250 endo-exo = 0.396 Ratio exo/endo = 2.47 @ 195K Ration exo/endo = 2.22 @ 250K
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| endo-ts1a-3-3-8.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| endo-ts1a-3-3-8.log | 170KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 48MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 75MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| endo-ts1-isotope.gjf | 590 | chemical/x-gaussian-input | File for isotopic substition |
| endo-b2plyp-13-195.txt | 1KB | text/plain | Kinisot output files for endo-deriver conformed |
| endo-b2plyp-13-250.txt | 1KB | text/plain | Kinisot output files for endo-derived conformer |
| endo-b2plyp-14-195.txt | 1KB | text/plain | Kinisot output files for endo-derived conformer |
| endo-b2plyp-14-250.txt | 1KB | text/plain | Kinisot output files for endo-derived conformer |
| endo-t-13-226.txt | 1KB | text/plain | Kinisot output files for exo-derived conformer |
| endo-t-14-226.txt | 1KB | text/plain | Kinisot output files for exo-derived conformer |
| endo-t-13-210.txt | 1KB | text/plain | Kinisot output files for exo-derived conformer |
| endo-t-14-210.txt | 1KB | text/plain | Kinisot output files for exo-derived conformer |
| endo-t-13-250.txt | 1KB | text/plain | Kinisot output files for exo-derived conformer |
| endo-t-14-250.txt | 1KB | text/plain | Kinisot output files for exo-derived conformer |
| endo-t-13-195.txt | 1KB | text/plain | Kinisot output files for exo-derived conformer |
| endo-t-14-195.txt | 1KB | text/plain | Kinisot output files for exo-derived conformer |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13109 | Mechanism of the Swern oxidation: calculations at the Def2-QZVPP level |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13250 | Exo isomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.137952 |
| 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 |