UFILOM E = -2561.35287995 E +104.0 (singlet)
DOI: 10.14469/hpc/7218 Metadata
Created: 2020-05-28 11:03
Last modified: 2020-06-04 10:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file, NO linear |
| checkpoint.fchk | 23MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| bent.log | 1MB | chemical/x-gaussian-log | Gaussian log file, NO bent, E = -2561.51871281 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2561.250443 |
| inchi | InChI=1S/C12H6Cl4N2O2/c13-6-2-1-3-7(14)11(6)18-20-21-9-5-4-8(15)12(17-19)10(9)16/h1-5H |
| inchi | InChI=1S/2C6H3Cl2NO/c2*7-4-2-1-3-5(8)6(4)9-10/h2*1-3H |
| inchikey | KTSZHPGPKLNBBV-UHFFFAOYSA-N |
| inchikey | XDLVWSNOFCQSEW-UHFFFAOYSA-N |
| inchikey | KTSZHPGPKLNBBV-UHFFFAOYSA-N |