HOPSUA containg N(+)-N(+) formally at least Cs symmetry NEDA on N-Ti bond 0 1 0 4 -4 Total Interaction (E) : -184.526
DOI: 10.14469/hpc/15779 Metadata
Created: 2026-03-08 12:06
Last modified: 2026-03-08 13:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| HOPSUA-Cs-4-3-2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| HOPSUA-Cs-4-3-2-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15774 | Valence bond representations with +ve charges on adjacent atoms? An odd titanium complex analysed. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C5H5N2.C5H5.2ClH.Ti/c6-7-4-2-1-3-5-7;1-2-4-5-3-1;;;/h1-5H;1-5H;2*1H;/q;;;;+2/p-2 |
| inchikey | JINWBRKGMQMXSQ-UHFFFAOYSA-L |