C2 Quintet CASSCF(8,8, Nroot=3)/Def2QZVPP alter 7 9 4 10 C=C stretch, 1532 G = -75.386467
DOI: 10.14469/hpc/6702 Metadata
Created: 2020-01-15 08:14
Last modified: 2020-01-19 07:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 354 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 511KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 615KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 423 | application/xml | Optimised geometry |
| wavefunction.wfn | 35KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| C2.log | 3MB | chemical/x-gaussian-log | Gaussian frequency calculation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2097 | Error |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C2/c1-2 |
| inchikey | LBVWYGNGGJURHQ-UHFFFAOYSA-N |