F-Cage S4 NBO
DOI: 10.14469/hpc/6521 Metadata
Created: 2019-12-22 06:35
Last modified: 2019-12-26 07:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 50MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | 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 | -3915.583626 |
inchi | InChI=1S/F.H8O20Si8/c;1-21-9-22(2)12-25(5)14-23(3,10-21)16-27(7)17-24(4,11-21)15-26(6,13-22)19-28(8,18-25)20-27/h;1-8H/t;21-,22+,23-,24+,25+,26-,27+,28- |
inchi | InChI=1S/FH8O20Si8/c2-22-10-23(3)13-25(5)14-24(4,11-22)16-28(8)1-20(29(1,9,19-25)21(1)28)27(1,7,15-23)17-26(6,12-22)18-28/h2-9H/t22-,23+,24-,25+,26+ |
inchi | InChI=1S/F.H8O20Si8/c;1-21-9-22(2)12-25(5)14-23(3,10-21)16-27(7)17-24(4,11-21)15-26(6,13-22)19-28(8,18-25)20-27/h;1-8H/t;21-,22+,23-,24+,25+,26-,27+,28- |
inchikey | XLDAHMIYNXKVMA-WGSPSOMMSA-N |
inchikey | NWDIAFKPGPZXPU-IOAMGIDXSA-N |