COLRUT TS for water elimination, G = -266.131999, DG =36.6 IRC
DOI: 10.14469/hpc/14248 Metadata
Created: 2024-05-07 06:58
Last modified: 2024-05-07 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| COLRUT-3-3-2-3-2.gjf | 676 | chemical/x-gaussian-input | Gaussian input file |
| COLRUT-3-3-2-3-2.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| COLRUT_tot_ener.svg | 132KB | image/svg+xml | IRC Energy profile |
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/CH4O3/c2-1(3)4/h1-4H |
| inchikey | RLAHWVDQYNDAGG-UHFFFAOYSA-N |