dyotropic protonated O, ion pair TS3 , Def2-SVPD, CH2 => O
DOI: 10.14469/hpc/3147 Metadata
Created: 2017-10-05 11:21
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 | 7KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 444KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 17MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | 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/C11H19O.CH4O3S.Cl.2H2O/c1-3-9-5-6-10-11(9,2)7-4-8-12-10;1-5(2,3)4;;;/h3,9-10H,4-8H2,1-2H3;2H,1H3;;2*1H2/t9-,10+,11+;;;;/m0..../s1 |
inchi | InChI=1S/C11H19O.CH4O3S.Cl.2H2O/c1-3-9-5-6-10-11(9,2)7-4-8-12-10;1-5(2,3)4;;;/h3,9-10H,4-8H2,1-2H3;1H3,(H,2,3,4);;2*1H2/t9-,10+,11+;;;;/m0..../s1 |
inchikey | VXXIROFQBAWMGE-XLCBJZHGSA-N |
inchikey | GKCQQFWZUUCZSL-XLCBJZHGSA-N |