Bergmann, (Et)2, initial abstraction of H from dihydrobenzene., TS2, G = -621.265041 IRC forward
DOI: 10.14469/hpc/14571 Metadata
Created: 2024-08-19 06:19
Last modified: 2024-08-19 07:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-5.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-5.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-5.fchk | 39MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 67MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14546 | Mechanism of the Masamune-Bergman reaction |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/14572 | IRC reverse |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C10H13.C6H7/c1-3-5-7-9-10-8-6-4-2;1-2-4-6-5-3-1/h7,9-10H,3-4H2,1-2H3;1-5H,6H2/b10-9-; |
| inchikey | JILIGVJHKRMRSO-KVVVOXFISA-N |