TMS wB97XD/Def2-SVPP/DCM
DOI: 10.14469/hpc/8728 Metadata
Created: 2021-08-17 13:19
Last modified: 2021-08-18 06:38
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 | 209KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 887KB | 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 | -448.790973 |
inchi | InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3 |
inchikey | CZDYPVPMEAXLPK-UHFFFAOYSA-N |