m-BO NBO7 2-3 to 13-14 19.6 kcal/mol
DOI: 10.14469/hpc/15393 Metadata
Created: 2025-07-16 16:53
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 |
|---|---|---|---|
| m-BO.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| m-BO.log | 487KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-6.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 | -332.095675 |
| inchi | InChI=1S/C6H6BO/c8-7-6-4-2-1-3-5-6/h1-2,4-5H,3H2 |
| inchikey | BQCMHQDKQNGGPE-UHFFFAOYSA-N |