H3S(+)...HS(-) in diethylsulfide TZVPPD
DOI: 10.14469/hpc/1250 Metadata
Created: 2016-08-10 13:02
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 915KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 14MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | chemical/x-cml | 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/H3S.8H2S.2HS.H/h1H3;8*1H2;2*1H; |
inchi | InChI=1S/H3S.8H2S.2HS.H2/h1H3;8*1H2;3*1H |
inchikey | ATGPICSKVBLDSX-UHFFFAOYSA-N |
inchikey | JLJOEJIIJJIRHA-UHFFFAOYSA-N |