OC CCSD(T)/Def2-TZVPP G=-112.070113

DOI: 10.14469/hpc/5700 Metadata

Created: 2019-05-29 10:15

Last modified: 2019-06-02 09:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 322 chemical/x-gaussian-input Gaussian input file
gaussian.log 309KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 241KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 363 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/5691 Startling bonds: revisiting C⩸N⊕, via the helium bond in N≡CHe⊕.

Subject Keywords

KeywordValue
Gibbs_Energy -112.070113
inchi InChI=1S/CO/c1-2
inchikey UGFAIRIUMAVXCW-UHFFFAOYSA-N

Edit