Me2S-CC-OPh 1,2 Def2-TZVPPD, TS, G =
DOI: 10.14469/hpc/8166 Metadata
Created: 2021-05-03 13:46
Last modified: 2021-05-04 07:02
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 | 102KB | chemical/x-gaussian-log | Gaussian log file |
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' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C6H5O.C4H6S/c7-6-4-2-1-3-5-6;1-4-5(2)3/h1-5H;2-3H3 |
inchikey | CQRIJOMSBMIROM-UHFFFAOYSA-N |