Marco, 2a (5 ppm), 4.9 calc
DOI: 10.14469/hpc/3644 Metadata
Created: 2018-02-18 08:58
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/C13H16BF6NO3/c15-12(16,17)8-23-14(24-9-13(18,19)20)21-11(7-22-14)6-10-4-2-1-3-5-10/h1-5,11H,6-9,21H2/t11-/m1/s1 |
| inchikey | PQECJLCDSPDKSN-LLVKDONJSA-N |