ArB(OH)2-cyclic-trimer on its own, Def2-TZVPP, G = -2374.671204 (3*monomer-2,374.676838) DG = +3.5
DOI: 10.14469/hpc/12449 Metadata
Created: 2023-04-07 12:21
Last modified: 2025-02-15 16:39
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| cyclic-trimer-c3-4-2-2-2-4.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| cyclic-trimer-c3-4-2-2-2-4.log | 342KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 44MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 75MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14988 | Catalytic amidation: Thermodynamics of boroxine formation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2374.671204 |
| inchi | InChI=1S/C18H12B3Cl3O3/c22-16-10-4-1-7-13(16)19-25-20(14-8-2-5-11-17(14)23)27-21(26-19)15-9-3-6-12-18(15)24/h1-12H |
| inchikey | ZIRQCPUDORIPKP-UHFFFAOYSA-N |