Ar2S-CC-OPh 1,1 G = -1242.955887
DOI: 10.14469/hpc/8310 Metadata
Created: 2021-06-03 12:14
Last modified: 2021-06-03 14:50
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 930KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 71MB | 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/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1242.955887 |
| inchi | InChI=1S/C14H8S.C6H5O/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;7-6-4-2-1-3-5-6/h3-10H;1-5H |
| inchikey | WWRUAZXFFZQEMU-UHFFFAOYSA-N |