C2 only wB97XD/ Def2-TZVPP E = -75.8658745743 (+H = -76.368559340994). 2nd BDE = 145.7 (145.9 Def2-SVP)
DOI: 10.14469/hpc/5624 Metadata
Created: 2019-05-10 14:04
Last modified: 2020-05-18 07:39
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 69KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 309KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 386 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| C2-svp.log | 50KB | chemical/x-gaussian-log | wB97XD/Def2-svp, E = -75.7764210915 |
| C2-SVP-75.790396.log | 64KB | chemical/x-gaussian-log | wB97XD/Def2-svp, G = -75.790396 |
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/C2/c1-2 |
| inchikey | LBVWYGNGGJURHQ-UHFFFAOYSA-N |