COLRUT, wB97XD/(Def2TZVPP => C(CF3)3 G = -1316.759342, DG = 13.6
DOI: 10.14469/hpc/14244 Metadata
Created: 2024-05-06 06:55
Last modified: 2024-05-06 07:14
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| COLRUT-3-2-2-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| COLRUT-3-2-2-3.log | 494KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 13MB | 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 |
|---|---|
| Gibbs_Energy | -1316.759342 |
| inchi | InChI=1S/C5H3F9O3/c6-2(7,8)1(3(9,10)11,4(12,13)14)5(15,16)17/h15-17H |
| inchikey | RJEFLNFYAQEANR-UHFFFAOYSA-N |