ArB(OH)2-cyclic-polymer using piperazine,, Reactant with B, G = -1531.653997
DOI: 10.14469/hpc/12417 Metadata
Created: 2023-03-25 16:20
Last modified: 2025-03-02 16:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| polymer-B-react.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| polymer-B-react.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 107MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 10KB | 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 | -1531.653997 |
| inchi | InChI=1S/C26H35B3N4O3/c1-4-10-24(11-5-1)27-34-28(25-12-6-2-7-13-25,32-20-16-30-17-21-32)36-29(35-27,26-14-8-3-9-15-26)33-22-18-31-19-23-33/h1-15,30-33H,16-23H2 |
| inchikey | QIBOGZKGYSFIPI-UHFFFAOYSA-N |