C60 OX B3LYP30 (10.1021/acsnano.4c14100) 0 -ve fre
DOI: 10.14469/hpc/15624 Metadata
Created: 2025-12-19 20:14
Last modified: 2025-12-20 09:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C60-2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| C60-2.log | 643KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 141MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 243MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15617 | Molecules of the year 2025: Cyclo[48]carbon – bond alternation and Raman Activity Spectrum. Gaussian calculations |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2285.770267 |
| inchi | InChI=1S/C60/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1 |
| inchikey | AIKLDTQRLYASHC-UHFFFAOYSA-N |