3-F
DOI: 10.14469/hpc/2392 Metadata
Created: 2017-03-27 15:06
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 309KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 2KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 230KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C3H9B3.F/c1-4-5(2)6(4)3;/h1-3H3; |
inchi | InChI=1S/C3H9B3F/c1-4-5(2)6(4,3)7(4)5/h1-3H3 |
inchi | InChI=1S/C3H9B3.F/c1-4-5(2)6(4)3;/h1-3H3; |
inchikey | LVBKKXUGVSZDIB-UHFFFAOYSA-N |
inchikey | WGOUYAJDNAYQQT-UHFFFAOYSA-N |
inchikey | LVBKKXUGVSZDIB-UHFFFAOYSA-N |