Separate reactants -854.114748 (-25.4) 10.14469/hpc/1604
DOI: 10.14469/hpc/1604 Metadata
Created: 2016-09-13 09:41
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 338KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 17MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/1622 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for two amine cycle. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/ch/195429 | SPECTRa version |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C2H3O2.2CH5BO2.CH6N.CH5N/c3*1-2(3)4;2*1-2/h1H3;2*3-4H,1H3;1-2H3;2H2,1H3 |
| inchikey | CGCAFHOLLZOMIZ-UHFFFAOYSA-N |