H3BCH3 doublet
DOI: 10.14469/hpc/14659 Metadata
Created: 2024-10-09 12:55
Last modified: 2024-10-09 17:42
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| H3CBH3.gjf | 613 | chemical/x-gaussian-input | Gaussian input file |
| H3CBH3.log | 385KB | chemical/x-gaussian-log | Gaussian log file |
| H3CBH3.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14662 | A one-electron bond in methyl-λ1-borane. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -66.426887 |
| inchi | InChI=1S/CH6B/c1-2/h1-2H3 |
| inchikey | OYMGNKDYPLLNKN-UHFFFAOYSA-N |