Bergmann, (CH2)4, initial abstraction of H from dihydrobenzene, TS2, G = -620.068740 DG = 46.5 (reactant -620.142895)
DOI: 10.14469/hpc/14547 Metadata
Created: 2024-08-14 14:59
Last modified: 2024-08-17 08:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| EHAJOM-3-6-5-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| EHAJOM-3-6-5-2.log | 755KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 36MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 58MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14546 | Mechanism of the Masamune-Bergman reaction |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -620.068740 |
| inchi | InChI=1S/C10H11.C6H7/c1-2-4-6-8-10-9-7-5-3-1;1-2-4-6-5-3-1/h1-3H,6,8-10H2;1-5H,6H2 |
| inchikey | GYSVUAHYCYRNMF-UHFFFAOYSA-N |