COLRUT, CCSD/Def2-TZVPP, G = -265.775599, DG = 13.98
DOI: 10.14469/hpc/14242 Metadata
Created: 2024-05-05 09:26
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-5.gjf | 619 | chemical/x-gaussian-input | Gaussian input file |
| COLRUT-5.log | 976KB | chemical/x-gaussian-log | Gaussian log file |
| methanetriol.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -265.775599 |
| inchi | InChI=1S/CH4O3/c2-1(3)4/h1-4H |
| inchikey | RLAHWVDQYNDAGG-UHFFFAOYSA-N |