II(prime) syn(prime)
DOI: 10.14469/hpc/5304 Metadata
Created: 2019-03-28 17:17
Last modified: 2019-03-28 18:00
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 | 5MB | 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/5294 | DFT study: Ar-C(O) rotation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1182.953300 |
| inchi | InChI=1S/C18H20N2O5/c1-19-13-7-5-11(9-15(13)24-3)17(21)20(2)14-8-6-12(18(22)23)10-16(14)25-4/h5-10,19H,1-4H3,(H,22,23) |
| inchikey | JEKHTNAGAPJDDI-UHFFFAOYSA-N |