Ar2S-CC-OPh 1,2 G = -1242.959748
DOI: 10.14469/hpc/8287 Metadata
Created: 2021-05-31 06:04
Last modified: 2021-06-02 10:59
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 | 962KB | 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 | -1242.959748 |
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 |