CF3ICC Def2-SVPD, SCRF=DCM, G =
DOI: 10.14469/hpc/7722 Metadata
Created: 2020-12-26 17:19
Last modified: 2020-12-29 15:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 219KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -710.981401 |
| inchi | InChI=1S/C2I.CF3/c1-2-3;2-1(3)4 |
| inchi | InChI=1S/C3HF3I/c1-2-7-3(4,5)6/h7H |
| inchi | InChI=1S/C2I.CF3/c1-2-3;2-1(3)4 |
| inchikey | AONFBIBITCXQJY-UHFFFAOYSA-N |
| inchikey | OJIVHAGHVJSUFO-UHFFFAOYSA-N |