Me3Si-CC-He(+) Cs wB97XD/6-31G(d,p) G=-487.734479
DOI: 10.14469/hpc/5685 Metadata
Created: 2019-05-23 17:25
Last modified: 2019-05-23 18:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 174KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | 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 | -487.734479 |
inchi | InChI=1S/C5H9Si.He/c1-5-6(2,3)4;/h2-4H3; |
inchi | InChI=1S/C5H9HeSi/c1-7(2,3)5-4-6/h1-3H3 |
inchi | InChI=1S/C5H9Si.He/c1-5-6(2,3)4;/h2-4H3; |
inchikey | KZWBYFHNASKRNZ-UHFFFAOYSA-N |
inchikey | ZZYZRQWJIQAPJS-UHFFFAOYSA-N |