C14 OX B3LYP30 (10.1021/acsnano.4c14100) 2 -ve FC => 0 -ve
DOI: 10.14469/hpc/15787 Metadata
Created: 2026-03-15 10:25
Last modified: 2026-03-18 13:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C14a-4-9-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| C14a-4-9-2.log | 692KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15667 | Cyclocarbons |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -532.836002 |
| inchi | InChI=1S/C14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1 |
| inchikey | ZMYLPQSIIRATJM-UHFFFAOYSA-N |