Swern oxidation, React- endo, B3LYP+GD3+BJ/Def2-QZVPP, SCRF= IEFPCM, chloroform on its own, G = -1419.460633
DOI: 10.14469/hpc/13272 Metadata
Created: 2023-09-17 17:29
Last modified: 2023-09-22 11:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation. Reactant G = -2243.116298. CHCl3 on its own -1419.460633 Reactant without CHCl3 G = -823.659964. Sum of reactant components on their own -2,243.120597 DDG = -2.70 kcal/mol. k (@250.15K) = 228:1.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| chloroform.gjf | 558 | chemical/x-gaussian-input | Gaussian input file |
| chloroform.log | 134KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | 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 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13257 | Endo_Reactant_G16_PCM_dichloromethane_def2qzvpp_v_01_ + dispersion correction, G = -823.659964 |
| References | 10.14469/hpc/13273 | Swern oxidation, React1-endo, B3LYP+GD3+BJ/Def2-QZVPP, SCRF= IEFPCM,chloroform, => 1HCCl3 explicit solvents, G = -2243.116298 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1419.460633 |
| inchi | InChI=1S/CHCl3/c2-1(3)4/h1H |
| inchikey | HEDRZPFGACZZDS-UHFFFAOYSA-N |