Marco, 5a (0,2,21,24 ppm obs) 3.7 calc
DOI: 10.14469/hpc/3650 Metadata
Created: 2018-02-19 06:43
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 32MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | 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/C14H26BN3O2/c1-16(2)15(17(3)4,18(5)6)20-14(19)12-13-10-8-7-9-11-13/h7-11,16H,12H2,1-6H3 |
| inchikey | ZBIDVZFXJUXKRC-UHFFFAOYSA-N |