Tethered, 3B, 3A, (CH2)4 bridge reactant, C2, G = -434.157359
DOI: 10.14469/hpc/12302 Metadata
Created: 2023-02-23 11:13
Last modified: 2025-02-15 10:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| (CH2)4-reactant.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| (CH2)4-reactant.log | 459KB | 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/14989 | Catalytic amidation: Tethered experiments |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -434.157359 |
| inchi | InChI=1S/C4H10B2O3/c7-5-3-1-2-4-6(8)9-5/h7-8H,1-4H2 |
| inchikey | DIJDPLWLIHUCCH-UHFFFAOYSA-N |