Methanetriol tetramer, TS for water loss via 10-ring, G = -1064.722760 (-1064.731061 lowest 8-ring TS) DDG= +5.3
DOI: 10.14469/hpc/14264 Metadata
Created: 2024-05-13 08:32
Last modified: 2024-05-13 16:41
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| methanetriol-tetramer-2-8.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| methanetriol-tetramer-2-8.log | 241KB | chemical/x-gaussian-log | Gaussian log file |
| triol-tetramer.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | 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 | -1064.722760 |
| inchi | InChI=1S/2CH4O3.CH3O3.CH3O2.H2O/c3*2-1(3)4;2-1-3;/h2*1-4H;1-3H;1-3H;1H2 |
| inchikey | UWLSEDFGNMTOEW-UHFFFAOYSA-N |