XeF8, D4d
DOI: 10.14469/hpc/10387 Metadata
Created: 2022-04-23 20:11
Last modified: 2022-04-26 17:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
XeF8.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
XeF8.log | 167KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 983 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1127.686936 |
inchi | InChI=1S/8FH.Xe/h8*1H; |
inchi | InChI=1S/F8Xe/c1-9(2,3,4,5,6,7)8 |
inchi | InChI=1S/8F.Xe |
inchikey | CDIGVRPYRMDMBF-UHFFFAOYSA-N |
inchikey | LWBSRCQUCOHHIR-UHFFFAOYSA-N |
inchikey | VUBBKQIQLIUTBG-UHFFFAOYSA-N |