VAJHAP, candidate for largest angle at 4-coordinate carbon, 164 (54.5 deviant from tetrahedral), C2 => yne to open angle
DOI: 10.14469/hpc/11144 Metadata
Created: 2022-09-10 19:01
Last modified: 2022-09-10 20:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| VAJHAP-yne.gjf | 858 | chemical/x-gaussian-input | Gaussian input file |
| VAJHAP-yne.log | 304KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -269.995377 |
| inchi | InChI=1S/C7H6/c1-2-6-4-7(6)3-5(1)7/h5-6H,3-4H2/t5-,6-,7-/m1/s1 |
| inchikey | LHURIFZCQPXRSX-FSDSQADBSA-N |