Boronic 1 => 2 TS IRC
DOI: 10.14469/hpc/702 Metadata
Created: 2016-07-04 11:27
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/312 | Amide |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C5H15BN2O2/c1-5(9)10-6(2,7-3)8-4/h7H,8H2,1-4H3 |
| inchi | InChI=1S/C4H10BNO2.CH5N/c1-4(7)8-5(2)6-3;1-2/h6H,1-3H3;2H2,1H3 |
| inchikey | HTVLRSRHGHMOGF-UHFFFAOYSA-N |
| inchikey | OTZYFXDJAWUBAP-UHFFFAOYSA-N |