COLRUT, wB97XD/(Def2TZVPP => CF3 G = -603.294314 DG = 9.4
DOI: 10.14469/hpc/14241 Metadata
Created: 2024-05-05 07:22
Last modified: 2024-05-05 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| COLRUT-3-2-2.gjf | 771 | chemical/x-gaussian-input | Gaussian input file |
| COLRUT-3-2-2.log | 205KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | 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 | -603.294314 |
| inchi | InChI=1S/C2H3F3O3/c3-1(4,5)2(6,7)8/h6-8H |
| inchikey | QLFPOZACIIHIKV-UHFFFAOYSA-N |