HCC uwB97XD/Def2-TZVPP , E=-76.600802163, ΔE 144.0 for first dissociation
DOI: 10.14469/hpc/5625 Metadata
Created: 2019-05-10 14:04
Last modified: 2020-05-18 07:40
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 | 95KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 631KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 478 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| HCC-svp.log | 62KB | chemical/x-gaussian-log | wB97XD/Def2-svp, E = -76.5107901661 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2097 | Error |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/5626 | See energies for HCCH |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C2H/c1-2/h1H |
| inchikey | XEHVFKKSDRMODV-UHFFFAOYSA-N |