OC(He+)2 CCSD(T)/Def2-TZVPP G=-118.007369 (-117.891925) +72.4
DOI: 10.14469/hpc/5699 Metadata
Created: 2019-05-29 10:14
Last modified: 2019-05-29 11:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 516 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 422KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 522 | application/xml | 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 |
---|---|
Gibbs_Energy | -118.007369 |
inchi | InChI=1S/CO.2He/c1-2;; |
inchi | InChI=1S/CHe2O/c2-1(3)4 |
inchi | InChI=1S/CO.2He/c1-2;; |
inchikey | APJGKLMTYAVICY-UHFFFAOYSA-N |
inchikey | RXQBSHIOSHZYTB-UHFFFAOYSA-N |