Bergmann, (CH2)3, initial abstraction of H from dihydrobenzene. TS2, G = -580.771042 (-580.806441 for TS1) DG 22.1
DOI: 10.14469/hpc/14557 Metadata
Created: 2024-08-17 06:58
Last modified: 2024-08-17 17:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| EHAJOM-3-6-5-2-6-4-3-2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| EHAJOM-3-6-5-2-6-4-3-2-2.log | 859KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 31MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 50MB | 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 | -580.771042 |
| inchi | InChI=1S/C9H9.C6H7/c1-2-4-6-8-9-7-5-3-1;1-2-4-6-5-3-1/h1-3H,6,8-9H2;1-5H,6H2 |
| inchikey | QIIPTQLLCJLITK-UHFFFAOYSA-N |