Swern, TS in the presence of Cl(-)NHMe3(+), Def2-TZVPP, G = -1458.953030, IRC
DOI: 10.14469/hpc/13103 Metadata
Created: 2023-08-22 07:13
Last modified: 2023-08-22 10:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-ts1-NMe3-2Cl-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| exo-ts1-NMe3-2Cl-2.log | 15MB | chemical/x-gaussian-log | Gaussian log file |
| exo-ts1-NMe3-2Cl-2.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 48MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| exo-ts1-NMe3Cl_tot_ener.svg | 135KB | image/svg+xml | IRC Energy profile |
| exo-ts1-NMe3Cl-DM.svg | 140KB | image/svg+xml | IRC dipole moment profile |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13107 | Mechanism of the Swern oxidation: Models including Me3N/Me3NH+Cl(-) |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C9H12OS.C3H10N.Cl/c1-11(2)10-8-9-6-4-3-5-7-9;1-4(2)3;/h3-7H,1,8H2,2H3;4H,1-3H3; |
| inchikey | XLNYLBHHVGEVPM-UHFFFAOYSA-N |