TS, C-O cleavage, no boron + 2 extra water, TZVPP, G = -1321.741657 (Reactants = -1,321.804102), ΔG = 39.7
DOI: 10.14469/hpc/12412 Metadata
Created: 2023-03-24 09:10
Last modified: 2025-02-26 05:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 0B1A2H2O-rot.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| 0B1A2H2O-rot.log | 969KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 61MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 7KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 102MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14977 | Catalytic amidation : Uncatalysed reaction |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/15005 | IRC |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1321.741657 |
| inchi | InChI=1S/C14H14NO.C7H6O2.2H2O.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);2*1H2;1H |
| inchikey | CTSCJDPUPZARAP-UHFFFAOYSA-N |