C2 synthesis, Me4N(+)F(-) + TMS, RP Si-C stretch separated: wB97XD/Def2-SVP, G=-1751.793847 ΔG 84.4 relative to "1a"
DOI: 10.14469/hpc/5629 Metadata
Created: 2019-05-12 09:49
Last modified: 2020-05-18 06:52
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 | 521KB | 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' |
| Compound-C2.jpg | 337KB | image/jpeg | Compound "C2" |
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? |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/5634 | See for more accurate value of ΔΔG 68.2 |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H5I.C4H12N.C3H9FSi.C2.BF4/c7-6-4-2-1-3-5-6;2*1-5(2,3)4;1-2;2-1(3,4)5/h1-5H;1-4H3;1-3H3;; |
| inchikey | KHLRJWFBAVUEIA-UHFFFAOYSA-N |