C46 OX B3LYP30 (10.1021/acsnano.4c14100)
DOI: 10.14469/hpc/15626 Metadata
Created: 2025-12-20 08:56
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 |
|---|---|---|---|
| C46-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| C46-3.log | 495KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 83MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 142MB | 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 | -1752.410151 |
| inchi | InChI=1S/C46/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1 |
| inchikey | KSUZIJYQEQSEHU-UHFFFAOYSA-N |