FH...:C≡C:...H-F CCSD(T)/Def2-TZVPP triplet alter 14 16 Geometry optimisation to dissociation
DOI: 10.14469/hpc/6588 Metadata
Created: 2019-12-30 17:55
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 | 916 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 832 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6554 | Carbon as a hydrogen bond acceptor: can dicarbon (C2) act in this manner? |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C2.2FH/c1-2;;/h;2*1H |
| inchikey | NRQBGJOUZQCNCP-UHFFFAOYSA-N |