C2 synthesis, Me4N(+)F(-) + TMS Si-C stretch TS wB97XD/Def2-SVP, G=-1751.920068 DG = 5.2
DOI: 10.14469/hpc/5627 Metadata
Created: 2019-05-11 17:49
Last modified: 2020-05-07 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 9KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 517KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5610 | Double, triple or quadruple? Does a room-temperature chemical synthesis of C2 resolve the nature of the bond? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_energy | -1751.920068 |
| inchi | InChI=1S/C8H6I.C4H12N.C3H9FSi.BF4/c1-2-9-8-6-4-3-5-7-8;2*1-5(2,3)4;2-1(3,4)5/h3-7,9H;1-4H3;1-3H3; |
| inchi | InChI=1S/C6H5.C4H12N.C3H9FSi.C2I.BF4/c1-2-4-6-5-3-1;2*1-5(2,3)4;1-2-3;2-1(3,4)5/h1-5H;1-4H3;1-3H3;; |
| inchikey | AMOYTYAXSMFIBJ-UHFFFAOYSA-N |
| inchikey | UPFWPVABFPHESB-UHFFFAOYSA-N |
| inchikey | AMOYTYAXSMFIBJ-UHFFFAOYSA-N |