HCCH, wB97XD/Def2-TZVPP, E=-77.3325179439, (C-H BDE 144.0 and 145.9, wB97XD/Def2-SVP)
DOI: 10.14469/hpc/5626 Metadata
Created: 2019-05-10 14:04
Last modified: 2020-05-18 07:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 87KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 566KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 572 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| HCCH-svp.log | 51KB | chemical/x-gaussian-log | wB97XD/Def2-svp, E = -76.27831770901 |
| C2-energies.txt | 375 | text/plain | wB97XD/Def2-SVP energies for HCCH = HCC + H = C2 + 2H |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2097 | Error |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C2H2/c1-2/h1-2H |
| inchikey | HSFWRNGVRCDJHI-UHFFFAOYSA-N |