Me3Si-CC(+) C3v symmetry imposed CCSD(T)/6-31G(d,p)
DOI: 10.14469/hpc/5644 Metadata
Created: 2019-05-20 09:36
Last modified: 2019-05-22 10:13
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 885KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | 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 |
|---|---|
| inchi | InChI=1S/C3H9Si.C2/c1-4(2)3;1-2/h1-3H3; |
| inchi | InChI=1S/C5H9Si/c1-5-6(2,3)4/h2-4H3 |
| inchi | InChI=1S/C3H9Si.C2/c1-4(2)3;1-2/h1-3H3; |
| inchikey | NCZJPWOJXRPEEJ-UHFFFAOYSA-N |
| inchikey | SZFDGWJMEJIWOS-UHFFFAOYSA-N |
| inchikey | NCZJPWOJXRPEEJ-UHFFFAOYSA-N |