VOVZOV Wiberg
DOI: 10.14469/hpc/3922 Metadata
Created: 2018-03-16 14:10
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 133MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 11KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3925 | Never mind main group "hypervalency", what about transition metal "hypervalency"? |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C24H60P6.Ni/c1-19(2,3)25-26(20(4,5)6)28(22(10,11)12)30(24(16,17)18)29(23(13,14)15)27(25)21(7,8)9;/h25-30H,1-18H3;/q+6;-6 |
| inchikey | HYAUYUOHXBZENP-UHFFFAOYSA-N |