Bergmann cyclisation, (CH2)4 reactant ==> + H atom ==> TS cyclisation G = -387.373938 (-620.088955) +0.84 higher than first TS IRC
DOI: 10.14469/hpc/14550 Metadata
Created: 2024-08-15 12:36
Last modified: 2024-08-16 17:36
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-3.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 14MB | 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 |
|---|---|
| inchi | InChI=1S/C10H11/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5H,3-4,7-8H2 |
| inchi | InChI=1S/C10H11/c1-2-4-6-8-10-9-7-5-3-1/h1-3H,6,8-10H2/b2-1- |
| inchi | InChI=1S/C10H11/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5H,3-4,7-8H2 |
| inchikey | PZTPJRJSHCDBAO-UHFFFAOYSA-N |
| inchikey | PFDNCQZSLMKVQN-UPHRSURJSA-N |
| inchikey | PZTPJRJSHCDBAO-UHFFFAOYSA-N |