The inversion of silane, IRC for carbene complex formation
DOI: 10.14469/hpc/2290 Metadata
Created: 2017-03-16 16:41
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 579 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 357KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 113KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 694 | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/H3Si.H/h1H3; |
| inchi | InChI=1S/H4Si/h1H4 |
| inchi | InChI=1S/H3Si.H/h1H3; |
| inchikey | ZTRJKAGWAXVLPR-UHFFFAOYSA-N |
| inchikey | BLRPTPMANUNPDV-UHFFFAOYSA-N |
| inchikey | ZTRJKAGWAXVLPR-UHFFFAOYSA-N |