GADMOO, Na => K, I4 unit (symmetrical) E = -29905.1166897 I-I 3.341
DOI: 10.14469/hpc/7299 Metadata
Created: 2020-07-21 09:55
Last modified: 2020-07-21 10:08
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 | 24MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 278KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 9KB | 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 |
---|---|
inchi | InChI=1S/3C3H4O.3C3H3O.4I.2K.16H/c6*1-3(2)4;;;;;;;;;;;;;;;;;;;;;;/h2*1H,2H3;1,4H,2H2;3*1H,2H2;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;+1;;;;;;;;;;;;;;;;/p-1 |
inchikey | RKLWFGUOUWYDLH-UHFFFAOYSA-M |