Benzene dimer, dispersion stabilisation -2.68 kcal/mol.
DOI: 10.14469/hpc/15091 Metadata
Created: 2025-04-01 17:07
Last modified: 2025-04-04 09:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| benzene-dimer464.726687-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| benzene-dimer464.726687-2.log | 161KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 25MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14988 | Catalytic amidation: Thermodynamics of boroxine formation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -464.567590 |
| inchi | InChI=1S/2C6H6/c2*1-2-4-6-5-3-1/h2*1-6H |
| inchikey | XDLDASNSMGOEMX-UHFFFAOYSA-N |