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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
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

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