Mechanism of the Swern oxidation: calculations at the Def2-QZVPP level
DOI: 10.14469/hpc/13109 Metadata
Created: 2023-08-22 09:58
Last modified: 2024-08-08 08:31
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13058 | Modelling kinetic isotope effects for SWERN Oxidation. DFT-based transition structure Theory is OK. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13357 | Exo_react, B2PLYPD3/Def2-QZVPP, superfine, SCRF=DCM, G = -823.148608, GN 0.000001870 DG = -1.2 with atoms 13/14 transposed |
| 10.14469/hpc/13252 | Exo_TS1, wB97XD/Def2-QZVPP, superfine, SCRF=DCM, G = -823.426272 |
| 10.14469/hpc/13253 | Endo_TS1, wB97XD/Def2-QZVPP, superfine, SCRF=DCM, G = -823.425938, ΔΔG = 0.21 kcal/mol |
| 10.14469/hpc/12945 | Endo_react, B2PLYPD3/Def2-QZVPP, superfine, SCRF=DCM, G = -823.146694, GN .000022452 |
| 10.14469/hpc/13265 | Exo_react, wB97XD/Def2-QZVPP, superfine, SCRF=DCM, G = -823.441600 |
| 10.14469/hpc/13249 | Exo_react, B2PLYPD3/Def2-QZVPP, superfine, SCRF=DCM, G = -823.148608, GN 0.000001870 DG = -1.2 |
| 10.14469/hpc/13254 | Exo_TS1_G16_PCM_dichloromethane_def2qzvpp + dispersion correction, G = -823.651659, ΔΔG = 0.26 |
| 10.14469/hpc/13257 | Endo_React_G16_PCM_dichloromethane_def2qzvpp_v_01_ + dispersion correction, G = -823.659964 |
| 10.14469/hpc/13229 | Endo_TS1_G16_PCM_dichloromethane_def2qzvpp_v_01, + dispersion correction, G = -823.651250, GN = 0.000002917 |
| 10.14469/hpc/13336 | Exo_TS1_G16_I EFPCM_dichloromethane_def2qzvpp_reactant, + dispersion correction, G= -823.661876 |
| 10.14469/hpc/13264 | Endo_Reactant_G16_CPCM_dichloromethane_def2qzvpp_v_01/CPCM + dispersion correction, G = -823.660433 |
| 10.14469/hpc/13362 | Exo_TS1_G16_CPCM_dichloromethane_def2qzvpp + dispersion correction, (G = -823.651659 for IEFPCM) G = -823.652169 |
| 10.14469/hpc/13411 | exo-react tight B3LYP+GD3+BJ, QZVPP/CPCM (IEFPCM =-823.661519) G = -823.662846 |
| 10.14469/hpc/12928 | Endo_TS1, B2PLYPD3/Def2-QZVPP, superfine, SCRF=DCM, G = -823.137952, ΔG = 5.5, GN 0.000007396, ΔΔG = 0.45 kcal/mol. |
| 10.14469/hpc/13261 | Endo_TS1_G16_PCM_dichloromethane_def2qzvpp_v_01, + dispersion correction, G = -823.651168 |
| 10.14469/hpc/13263 | Endo_TS1_G16_CPCM_dichloromethane_def2qzvpp_v_01/CPCM, + dispersion correction, G = -823.651809 |
| 10.14469/hpc/13250 | Exo_TS1, B2PLYPD3/Def2-QZVPP, superfine, SCRF=DCM, G = -823.138672 , GN 0.000004673 |