Haloamidines, NN cyclisation , Na(H2O)3OH Reactant, neutral -1576.246653
DOI: 10.14469/hpc/5041 Metadata
Created: 2019-02-15 06:37
Last modified: 2019-02-16 12:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 11MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5045 | The Graham reaction: Deciding upon a "reasonable mechanism". |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1576.246653 |