o-Cl-Ph(OH)2 => trimer, Def2-TZVPP, G = -2451.135468
DOI: 10.14469/hpc/12195 Metadata
Created: 2023-01-09 08:43
Last modified: 2025-03-02 16:03
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| NH2NBz+2H2O-2-2-2-2-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| NH2NBz+2H2O-2-2-2-2-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 49MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2451.135468 |
| inchi | InChI=1S/C18H14B3Cl3O4/c22-16-10-4-1-7-13(16)19(25)27-21(15-9-3-6-12-18(15)24)28-20(26)14-8-2-5-11-17(14)23/h1-12,25-26H |
| inchikey | QNSYBFGVAWHFOU-UHFFFAOYSA-N |