COLRUT TS for water elimination via dimer, G = -532.338076 (-532.38057), DG = 26.7 IRC
DOI: 10.14469/hpc/14252 Metadata
Created: 2024-05-08 10:01
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 | 8MB | chemical/x-gaussian-log | Gaussian log file |
| triol+water.fchk | 6MB | 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 |
|---|---|
| inchi | InChI=1S/2CH4O3/c2*2-1(3)4/h2*1-4H |
| inchikey | NCWHMKNXGFCXPU-UHFFFAOYSA-N |