Mechanism of the Masamune-Bergman reaction. Calicheamicin
DOI: 10.14469/hpc/14583 Metadata
Created: 2024-08-24 08:20
Last modified: 2024-09-09 10:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/14586 | Calicheamicin, full system, reactant, wB97XD/Def2-svpp G = -5768.785232 |
| 10.14469/hpc/14594 | Calicheamicin, full system, wB97XD/Def2-svpp ==> product G = -5768.762697 DG = 14.4 higher than reactant |
| 10.14469/hpc/14591 | Calicheamicin, TS1 model system, IRC forward |
| 10.14469/hpc/14585 | Calicheamicin, TS1 epimer, model system, IRC reverse |
| 10.14469/hpc/14582 | Calicheamicin, TS1 epimer, model system, IRC forward |
| 10.14469/hpc/14580 | Calicheamicin, reactant, epimer, model system, G = -1087.331384 |
| 10.14469/hpc/14584 | Calicheamicin, reactant, model system, G = -1087.363889 |
| 10.14469/hpc/14590 | Calicheamicin, TS1, model system, IRC Reverse |
| 10.14469/hpc/14589 | Calicheamicin, reactant, model system, Def2-svpp, G = -1086.108413 |
| 10.14469/hpc/14596 | Calicheamicin, model system, wB97XD/Def2-TZVPP, > product G = -1087.296394==> lower G = -1087.333928 DG = 23.6 |
| 10.14469/hpc/14595 | Calicheamicin, TS1, model system, wB97XD/Def2-TZVPP, IRC forward ==> product G = -1087.296394 <S**2> =0.0 |
| 10.14469/hpc/14600 | Calicheamicin, full system, TS, wB97XD/Def2-svpp G = -5768.785232 ==>crystal conformation -5768.713995 DG = 38.6 (+44.7) |
| 10.14469/hpc/14601 | Calicheamicin, full system, reactant, wB97XD/Def2-svpp G = -5768.785232 ==>crystal conformation -5768.775516 |
| 10.14469/hpc/14587 | Calicheamicin, TS1, model system, wB97XD/Def2-TZVPP, G = -1087.296090, DG = 42.5 |
| 10.14469/hpc/14588 | Calicheamicin, TS1, model system, Def2-SVPP, G = -1086.039945, DG = 43.0 |
| 10.14469/hpc/14592 | Calicheamicin, full system, TS1, wB97XD/Def2-svpp, <S**2>= 0.3681 G = -5768.721309, DG = 40.1 (Reactant -5768.785232) |
| 10.14469/hpc/14593 | Calicheamicin, full system, TS1, wB97XD/Def2-svpp Guess(alter) 341/342, <S**2>= 0.9859 |