GADMOO, Na => Li, I4 unit (symmetrical) E = -28726.6263128 4 I-I 3.292A
DOI: 10.14469/hpc/7300 Metadata
Created: 2020-07-21 10:08
Last modified: 2021-01-12 12:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculatio
Files
Filename | Size | Type | Description |
---|---|---|---|
GADMOO-li.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
GADMOO-li.log | 31MB | chemical/x-gaussian-log | Gaussian output file |
GADMOO-Li.fchk.gz | 15MB | application/gzip | Gaussian checkpoint file |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/7298 | GADMOO: Periodic boundary optimisation of unit cell |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/3C3H4O.3C3H3O.4I.2Li.16H/c6*1-3(2)4;;;;;;;;;;;;;;;;;;;;;;/h2*1H,2H3;1,4H,2H2;3*1H,2H2;;;;;;;;;;;;;;;;;;;;;;/q;-1;;;;;;;;;2*+1;;;;;;;;;;;;;;;;/p-1 |
inchikey | XGOKUTCFSYKGNY-UHFFFAOYSA-M |