acetic acid + methylamine as complex supermolecule, B3LYP+GD3+BJ/Def2-SVPP, DCM, G = -363.889140
DOI: 10.14469/hpc/11888 Metadata
Created: 2022-11-18 09:00
Last modified: 2022-11-20 10:54
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ts-2-6-9.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| ts-2-6-9.log | 959KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 840KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11700 | Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R' |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -363.889140 |
| inchi | InChI=1S/C2H7N.C2H4O2/c1-2-3;1-2(3)4/h2-3H2,1H3;1H3,(H,3,4) |
| inchi | InChI=1S/C4H11NO2/c1-3-5-8-7-4(2)6/h3,5H2,1-2H3 |
| inchi | InChI=1S/C2H7N.C2H4O2/c1-2-3;1-2(3)4/h2-3H2,1H3;1H3,(H,3,4) |
| inchikey | HAYLHPSJAJSVRI-UHFFFAOYSA-N |
| inchikey | QRMKTNANRJCRCY-UHFFFAOYSA-N |