C≡C only, CCSD(T), triplet alter 4 6 G = -75.755723 ΔG = 27.0 relative to singlet.
DOI: 10.14469/hpc/6582 Metadata
Created: 2019-12-30 10:56
Last modified: 2019-12-30 18:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 346 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 324KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 274KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 424 | 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 |
|---|---|
| Gibbs_Energy | -75.755723 |
| inchi | InChI=1S/C2/c1-2 |
| inchikey | LBVWYGNGGJURHQ-UHFFFAOYSA-N |