H4++ tetrahedral Def2TZVPP CASSCF(2,5) + MP2 freq
DOI: 10.14469/hpc/2207 Metadata
Created: 2017-02-21 12:37
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 | 378 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 93KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 428 | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/4H2/h4*1H |
inchi | InChI=1S/4H |
inchikey | IUDPUFOSXRUXEL-UHFFFAOYSA-N |
inchikey | YYKYEHALNLKXGO-UHFFFAOYSA-N |