Mechanism of the Swern oxidation: replicating the original gas phase G03 calculations of Kinetic isotope effects.
DOI: 10.14469/hpc/13256 Metadata
Created: 2023-09-11 11:32
Last modified: 2024-08-08 08:31
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations at the Gaussian 03 criteria.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13108 | Mechanism of the Swern oxidation: replicating the original G03 calculations |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13245 | exo-react, gas phase, Lit: E = -823.543433402 , G = -823.395455, calc, E = -823.543433404, G = -823.395455, GN 0.000003459 |
| 10.14469/hpc/13238 | endo-react, gas phase (Lit: E = -823.542959896, G = -823.395963) calc E =-823.542959888, DE = 0.00000502024 kcal/mol. G = -823.395963, DG =0.0, GN 0.000001369 |
| 10.14469/hpc/13239 | endo-TS, gas phase (Lit: E = -823.533430085, G = -823.386678) calc E =-823.533430085, DE = 0.0 kcal/mol. G = -823.386678, DG=0.0, GN 0.000003781 |
| 10.14469/hpc/13240 | exo-TS, gas phase , Lit: E = -823.534276318, G = -823.387812 calc E =-823.534276310, DE = 0.0 kcal/mol. G = -823.387812, DG=0.0, GN 0.000004281 |