Bergmann cyclisation, (Et)2, TS1 G -387.947913 (-621.278904) DG = 44.0
DOI: 10.14469/hpc/14553 Metadata
Created: 2024-08-15 20:05
Last modified: 2024-08-17 09:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| bergmann-(Et)2-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| bergmann-(Et)2-3.log | 395KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 25MB | 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 | -387.947913 |
| inchi | InChI=1S/C10H12/c1-3-9-7-5-6-8-10(9)4-2/h5-6H,3-4H2,1-2H3 |
| inchi | InChI=1S/C10H12/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-4H2,1-2H3/b10-9- |
| inchi | InChI=1S/C10H12/c1-3-9-7-5-6-8-10(9)4-2/h5-6H,3-4H2,1-2H3 |
| inchikey | KTKOCHUTDJYUSL-KTKRTIGZSA-N |
| inchikey | ODYIKHWFFAUSLB-UHFFFAOYSA-N |