C2 CASSCF(12,12) 6-311G(d,p) singlet pop=NO
DOI: 10.14469/hpc/2996 Metadata
Created: 2017-08-23 17:55
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 379 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 536KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 135KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 424 | application/xml | Optimised geometry |
wavefunction.wfn | 15KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
C2new_lap.cube | 359MB | application/octet-stream | Gaussian Cube file for density Laplacian |
C2new_lap.cube | 359MB | application/octet-stream | Gaussian Cube file for density Laplacian |
C2new_lap.cube | 359MB | application/octet-stream | Gaussian Cube file for density Laplacian |
C2new_lap.cube | 359MB | application/octet-stream | Gaussian Cube file for density Laplacian |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C2/c1-2 |
inchikey | LBVWYGNGGJURHQ-UHFFFAOYSA-N |