PhIFCCSiMe3 wB97XD/Def2-SVPP, SCRF=DCM G = -1867.752691 (-1,867.623166 fragmented) = 53.3 (corrected by -28.0)
DOI: 10.14469/hpc/9886 Metadata
Created: 2021-11-02 17:31
Last modified: 2021-11-03 14:32
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PhIFCCSiMe3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| PhIFCCSiMe3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| PhIFCCSiMe3.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1867.752691 |
| inchi | InChI=1S/C6H5.C2H9Si4.FI/c1-2-4-6-5-3-1;1-2-6(3,4)5;1-2/h1-5H;3-5H3; |
| inchi | InChI=1S/C8H14FISi4/c9-10(6-7-14(11,12)13)8-4-2-1-3-5-8/h1-5H,11-13H3 |
| inchi | InChI=1S/C6H5.C2H9Si4.FI/c1-2-4-6-5-3-1;1-2-6(3,4)5;1-2/h1-5H;3-5H3; |
| inchikey | GQOKORORUKFHAJ-UHFFFAOYSA-N |
| inchikey | BOGGRPDNXBHNEI-UHFFFAOYSA-N |