Marco, 1a (2 ppm obs) -2.9 calc
DOI: 10.14469/hpc/3662 Metadata
Created: 2018-02-21 08:04
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 42MB | 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/C14H17BF9NO3/c1-10(11-5-3-2-4-6-11)25-15(26-7-12(16,17)18,27-8-13(19,20)21)28-9-14(22,23)24/h2-6,10H,7-9,25H2,1H3/t10-/m1/s1 |
| inchikey | JRVKEQIMVRNDHX-SNVBAGLBSA-N |