(-)CCHe(+) CCSD(T)/Def2-TZVPPG=-78.643333 (C2 -75.799657, He -2.910906 = -78.710563) DG = -42.2

DOI: 10.14469/hpc/5730 Metadata

Created: 2019-05-29 15:39

Last modified: 2019-06-02 09:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 417 chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 323KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 463 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 -78.643333
inchi InChI=1S/C2.He/c1-2;
inchi InChI=1S/C2He/c1-2-3
inchi InChI=1S/C2.He/c1-2;
inchikey MLXVFJQICOPCKW-UHFFFAOYSA-N
inchikey GSOCSZVWHCPRGQ-UHFFFAOYSA-N

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