LiF singlet
DOI: 10.14469/hpc/6625 Metadata
Created: 2020-01-03 20:14
Last modified: 2020-01-06 07:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 362 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 578KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 186KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 383 | 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 | -107.282358 |
inchi | InChI=1S/FH.Li/h1H;/q;+1/p-1 |
inchikey | PQXKHYXIUOZZFA-UHFFFAOYSA-M |