:C=C: only, CCSD(T), singlet, alter 6 7 G = -75.741364 DG = 36.0

DOI: 10.14469/hpc/6583 Metadata

Created: 2019-12-30 12:43

Last modified: 2020-01-01 17:16

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 342 chemical/x-gaussian-input Gaussian input file
gaussian.log 278KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 241KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 424 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6554 Carbon as a hydrogen bond acceptor: can dicarbon (C2) act in this manner?

Subject Keywords

KeywordValue
Gibbs_Energy -75.741364
inchi InChI=1S/C2/c1-2
inchikey LBVWYGNGGJURHQ-UHFFFAOYSA-N

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