Swern oxidation, React- endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF= IEFPCM, chloroform on its own, G = -1419.413735
DOI: 10.14469/hpc/13271 Metadata
Created: 2023-09-17 17:14
Last modified: 2023-09-22 11:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| chloroform.gjf | 557 | chemical/x-gaussian-input | Gaussian input file |
| chloroform.log | 117KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 788 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13154 | Mechanism of the Swern oxidation: Transition state kinetic isotope effect calculations for system with explicit solvent chloroform molecules |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1419.413735 |
| inchi | InChI=1S/CHCl3/c2-1(3)4/h1H |
| inchikey | HEDRZPFGACZZDS-UHFFFAOYSA-N |