COLRUT TS for water elimination via dimer, G = -532.338076 (-532.38057), DG = 26.7
DOI: 10.14469/hpc/14250 Metadata
Created: 2024-05-07 16:39
Last modified: 2024-05-10 06:50
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| methanetriol-dimer-ts--532.338076.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| methanetriol-dimer-ts--532.338076.log | 91KB | chemical/x-gaussian-log | Gaussian log file |
| triol+water.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14236 | Exploring Methanetriol - "the Formation of an Impossible Molecule" |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -532.338076 |
| inchi | InChI=1S/CH3O3.CH3O2.H2O/c2-1(3)4;2-1-3;/h1-3H;1-3H;1H2 |
| inchikey | WJOCAEAUSRSKLF-UHFFFAOYSA-N |