F-Cage S4 NBO protonated
DOI: 10.14469/hpc/6529 Metadata
Created: 2019-12-22 20:15
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 51MB | 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 | -3916.039174 |
inchi | InChI=1S/FH9O20Si8/c1-22(2)11-24(5)15-26(7)13-23(3,4)14-27(8)16-25(6,12-22)18-28(9,17-24)21-29(10,19-26)20-27/h2-10H/t22-,24+,25-,26-,27+,28-,29+ |
inchi | InChI=1S/FH9O20Si8/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/h2-9,20H/t22-,23+,24-,25+,26+/m1/s1 |
inchi | InChI=1S/FH9O20Si8/c1-22(2)11-24(5)15-26(7)13-23(3,4)14-27(8)16-25(6,12-22)18-28(9,17-24)21-29(10,19-26)20-27/h2-10H/t22-,24+,25-,26-,27+,28-,29+ |
inchikey | FLRYWUOMJXEARM-NRWDCXGPSA-N |
inchikey | YBAVAMDACVPYRQ-RWSHLTDVSA-N |