Formic acid wB97XD/Def2-TZVPP, G = -189.776006 => -266.213367
DOI: 10.14469/hpc/14238 Metadata
Created: 2024-05-05 07:15
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-formic-2-2-2.gjf | 599 | chemical/x-gaussian-input | Gaussian input file |
| COLRUT-formic-2-2-2.log | 85KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 698KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 795 | 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 | -189.776006 |
| inchi | InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) |
| inchikey | BDAGIHXWWSANSR-UHFFFAOYSA-N |