bis(i-Pr3C)- cyclopropylidene, 2G =-1,800.201746 dimerisation G = -1800.161431 DG = 25.3
DOI: 10.14469/hpc/8722 Metadata
Created: 2021-08-16 16:14
Last modified: 2021-08-18 10:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ipr-dim-3.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| ipr-dim-3.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 32MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 17KB | 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/8720 | Energy of monomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1800.161431 |
| inchi | InChI=1S/2C23H42/c2*1-14(2)22(15(3)4,16(5)6)20-13-21(20)23(17(7)8,18(9)10)19(11)12/h2*14-19H,1-12H3 |
| inchikey | GBFSKMFSYPHRBS-UHFFFAOYSA-N |