Bergmann cyclisation, (CH2)3 TS1, G = -347.475450
DOI: 10.14469/hpc/14533 Metadata
Created: 2024-08-13 06:22
Last modified: 2024-08-17 07:42
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| EHAJOM-2-2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| EHAJOM-2-2-2.log | 503KB | chemical/x-gaussian-log | Gaussian log file |
| EHAJOM.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | 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 | -347.475450 |
| inchi | InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-2H,3,6-7H2 |
| inchikey | KXWOKWDPYAXLRF-UHFFFAOYSA-N |