Methanetriol tetramer, TS for water loss, G = -1064.731061 (-1,064.76114) DG = 18.88 IRC
DOI: 10.14469/hpc/14262 Metadata
Created: 2024-05-12 19:35
Last modified: 2024-05-12 20:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| methanetriol-tetramer.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| methanetriol-tetramer.log | 6MB | chemical/x-gaussian-log | Gaussian log file |
| triol-tetramer.fchk | 22MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 41MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14236 | Exploring Methanetriol - "the Formation of an Impossible Molecule" |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/4CH4O3/c4*2-1(3)4/h4*1-4H |
| inchikey | QNEISVWURUXRNH-UHFFFAOYSA-N |