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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculatio

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/7298 GADMOO: Periodic boundary optimisation of unit cell

Subject Keywords

KeywordValue
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

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