PBTL RSSR DMF
DOI: 10.14469/hpc/7375 Metadata
Created: 2020-09-03 09:03
Last modified: 2020-09-03 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 10KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3172.377716 |
| inchi | InChI=1S/C31H40O5S4/c32-28(36-18-19-4-2-1-3-5-19)20-7-11-25(15-20)38-30(34)22-9-13-27(17-22)40-31(35)23-8-12-26(16-23)39-29(33)21-6-10-24(37)14-21/h1-5,20-27,37H,6-18H2/t20-,21+,22+,23-,24-,25+,26+,27-/m1/s1 |
| inchikey | LCKMUVQPVRVICL-LLJCHHDQSA-N |