Di-Et3C-cyclopropenylidene dimerisation G = -1329.320538 DG = 15.2
DOI: 10.14469/hpc/8712 Metadata
Created: 2021-08-15 06:35
Last modified: 2021-08-15 07:06
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C2h-4.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| C2h-4.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 17MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 12KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/8713 | Energy of monomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1329.320538 |
| inchi | InChI=1S/2C17H30/c2*1-7-16(8-2,9-3)14-13-15(14)17(10-4,11-5)12-6/h2*7-12H2,1-6H3 |
| inchikey | LEBWTHDOZYDJAX-UHFFFAOYSA-N |