TS, C-O cleavage, no boron + 1 extra water, TZVPP, wB97XD, G =-1244.739503 DG = 40.4
DOI: 10.14469/hpc/12332 Metadata
Created: 2023-03-01 15:23
Last modified: 2025-03-03 12:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-2.log | 503KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-2.fchk | 55MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14977 | Catalytic amidation : Uncatalysed reaction |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1244.739503 |
| inchi | InChI=1S/C14H14NO.C7H6O2.H2O.HO/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;;/h1-10H,11,15H2;1-5H,(H,8,9);1H2;1H |
| inchikey | QRLNDLORIPAPBA-UHFFFAOYSA-N |