Separated reactants -949.965692 (-24.4) 10.14469/hpc/1311. 10.14469/ch/195333
DOI: 10.14469/hpc/1311 Metadata
Created: 2016-08-15 08:38
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 445KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 22MB | 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/1621 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for three amine cycle. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/ch/195333 | SPECTRa version |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C2H4O2.2CH5BO2.3CH5N/c3*1-2(3)4;3*1-2/h1H3,(H,3,4);2*3-4H,1H3;3*2H2,1H3 |
| inchikey | IDXGVIDFRZJFTM-UHFFFAOYSA-N |