Reactant 2nd cycle -777.609492 (+16.5) 10.14469/hpc/1576
DOI: 10.14469/hpc/1576 Metadata
Created: 2016-09-10 16:59
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 14MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | 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/195394 | SPECTRa version |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C4H16B2N2O2.C2H4O2.H2O/c1-5(9)10-6(2,7-3)8-4;1-2(3)4;/h7,9H,8H2,1-4H3;1H3,(H,3,4);1H2 |
| inchikey | KKHCNPIWTKIJEA-UHFFFAOYSA-N |