12b with dispersion, opt
DOI: 10.14469/hpc/5999 Metadata
Created: 2019-08-06 09:03
Last modified: 2019-08-06 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 13MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5990 | A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -879.327568 |
| inchi | InChI=1S/C16H16N2O2/c19-13-3-1-2-11(8-13)15-17-6-4-14(18-15)16-5-7-20-10-12(16)9-16/h1-4,6,8,12,19H,5,7,9-10H2/t12-,16+/m1/s1 |
| inchikey | AEIPQWQRUBJPGJ-WBMJQRKESA-N |