Calibration: Decarboxylation of 3-Carboxybenzisoxazole and 5-nitro,3-carboxybenzisoxazole
DOI: 10.14469/hpc/10465 Metadata
Created: 2022-05-12 07:53
Last modified: 2022-05-18 08:53
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
KIE calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10436 | Kinetic Isotope effects for catalytic amidation using boronate catalysts. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/10466 | Kemp + 2H2O, wB97XD/Def2-TZVPPD/water, GS G = -740.648018 |
| 10.14469/hpc/10486 | Kemp, B3LYP+DG3BJ/Def2-TZVPPD/acetone, TS |
| 10.14469/hpc/10487 | Kemp, B3LYP+DG3BJ/Def2-TZVPPD/water, TS |
| 10.14469/hpc/10488 | 5-nitro-Kemp, b3lyp/Def2-TZVPPD/water, TS |
| 10.14469/hpc/10489 | 5-nitro-Kemp, b3lyp/Def2-TZVPPD/water, GS |
| 10.14469/hpc/10490 | Kemp + 2H2O, wB97XD/Def2-TZVPPD/water, TS G |
| 10.14469/hpc/10443 | Kemp, wB97XD/Def2-TZVPPD/water, TS G = -587.728295, DG = 21.7 |
| 10.14469/hpc/10444 | Kemp, Def2-TZVPPD/water, product |
| 10.14469/hpc/10447 | Kemp, wB97XD/Def2-TZVPPD/acetone, GS G = -587.760667 |
| 10.14469/hpc/10446 | Kemp, wB97XD/Def2-TZVPPD/acetone, TS G = -587.725248 |
| 10.14469/hpc/10459 | Kemp, wB97XD/Def2-TZVPPD/acetonitrile, GS G = -587.762831 |
| 10.14469/hpc/10460 | Kemp, wB97XD/Def2-TZVPPD/acetonitrile, TS G = -587.727006 DG = 22.5 |
| 10.14469/hpc/10461 | 5-nitro-Kemp, wB97XD/Def2-TZVPPD/water, TS G = -792.264975 |
| 10.14469/hpc/10462 | 5-nitro-Kemp, wB97XD/Def2-TZVPPD/water, GS G = -792.295578 |
| 10.14469/hpc/10464 | Kemp + H2O, wB97XD/Def2-TZVPPD/water, GS G = -664.207936 |
| 10.14469/hpc/10445 | Kemp, wB97XD/Def2-TZVPPD/water, GS G = -587.764442 |
| 10.14469/hpc/10483 | Kemp + 2H2O, B3LYP+DG3BJ/Def2-TZVPPD/acetonitrile, TS G= -587.982409 G = 13.8 |
| 10.14469/hpc/10484 | Kemp, B3LYP+DG3BJ/Def2-TZVPPD/acetone, GS |
| 10.14469/hpc/10467 | Kemp + H2O, wB97XD/Def2-TZVPPD/water, TS G= -664.170343 DG = 23.5 |
| 10.14469/hpc/10485 | Kemp, B3LYP+DG3BJ/Def2-TZVPPD/water, GS |