Me2S-CC dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, (Ci symmetry) reactant
DOI: 10.14469/hpc/8178 Metadata
Created: 2021-05-05 18:11
Last modified: 2021-05-06 06:28
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 | 764KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 2KB | 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 | -1108.068698 |
inchi | InChI=1S/2C4H6S/c2*1-4-5(2)3/h2*2-3H3 |
inchi | InChI=1S/C8H12S2/c1-9-3-5-12-8-10(2)4-6-11-7-9/h7-8H2,1-2H3 |
inchi | InChI=1S/2C4H6S/c2*1-4-5(2)3/h2*2-3H3 |
inchikey | HZZPEECYEGDXGP-UHFFFAOYSA-N |
inchikey | JYLKWGMKJGWINP-UHFFFAOYSA-N |