two o-Cl-Phenylboric acid + two Benzylamine complex, Def2-TZVPP, C2 symmetry, G = -2313.502651 = -2,389.973054 DG = 5.3 (Reactant -2,389.981458)
DOI: 10.14469/hpc/12344 Metadata
Created: 2023-03-03 19:50
Last modified: 2025-03-02 16:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 93MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 8KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 154MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2313.502651 |
| inchi | InChI=1S/C26H28B2Cl2N2O3/c29-25-17-9-7-15-23(25)27(33,31-19-21-11-3-1-4-12-21)35-28(34,24-16-8-10-18-26(24)30)32-20-22-13-5-2-6-14-22/h1-18,33-34H,19-20,31-32H2 |
| inchikey | HDKQDWAIUZYXQC-UHFFFAOYSA-N |