Reactant of 2nd cycle + H2O
DOI: 10.14469/hpc/1313 Metadata
Created: 2016-08-15 18:12
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 | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 17MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | 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/C5H19B2N3O.C2H4O2.H2O/c1-6(8-3)11-7(2,9-4)10-5;1-2(3)4;/h8-9H,10H2,1-5H3;1H3,(H,3,4);1H2 |
| inchikey | FSKBCXKFWSAZMQ-UHFFFAOYSA-N |