acetic acid , CCSD(T)/Def2-SVPP, DCM, G = -228.244771, Sum G = -362.780261 (Supermolecule -362.785916, DG = -3.5)
DOI: 10.14469/hpc/11891 Metadata
Created: 2022-11-19 14:48
Last modified: 2022-11-29 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| acetic-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| acetic-2.log | 10MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 277KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| MeNH2+NeCO2H-362.785916.log | 56MB | chemical/x-gaussian-log | CCSD(T)/Def2-SVPP/DCM log file |
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' |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/11890 | Methylamine , CCSD(T)/Def2-SVPP, DCM, G = -134.535490, Sum G = -362.780261 (Supermolecule -362.785916, DG = 3.5) |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -228.244771 |
| inchi | InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) |
| inchikey | QTBSBXVTEAMEQO-UHFFFAOYSA-N |