FHCB(-) Hydrogen bond CCSD/Def2-TZVPP non-linear
DOI: 10.14469/hpc/6590 Metadata
Created: 2020-01-01 14:13
Last modified: 2020-01-01 17:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 686 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 656KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 629 | 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 | -162.952107 |
| inchi | InChI=1S/CHBF/c2-1-4-3 |
| inchi | InChI=1S/CB.FH/c1-2;/h;1H |
| inchikey | YPXXTLWUYXPRLM-UHFFFAOYSA-N |
| inchikey | BKRBNFYJSPYMDH-UHFFFAOYSA-N |