p-BO NBO7 C3-C4-C5 to B 10- O 11 = 5.6, C 2- C 3 to B 10- O 11 = 1.21
DOI: 10.14469/hpc/15395 Metadata
Created: 2025-07-16 16:54
Last modified: 2025-07-21 14:37
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| p-BO.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| p-BO.log | 486KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 33MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -332.089408 |
| inchi | InChI=1S/C6H6BO/c8-7-6-4-2-1-3-5-6/h2-5H,1H2 |
| inchikey | DDPXNIYJALHJBN-UHFFFAOYSA-N |