Formic acid wB97XD/Def2-TZVPP, ==> C(CF3)3, G = -1240.343588 ==> -1,316.780949
DOI: 10.14469/hpc/14243 Metadata
Created: 2024-05-05 17:15
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-formic-2-2-2-2-5-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| COLRUT-formic-2-2-2-2-5-3.log | 102KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1240.343588 |
| inchi | InChI=1S/C5HF9O2/c6-3(7,8)2(1(15)16,4(9,10)11)5(12,13)14/h(H,15,16) |
| inchikey | WZQRMZSLIAFYFJ-UHFFFAOYSA-N |