CH3-I-CC CCSD(T)/Def2-TZVPP/SCRF=DCM G = -412.831473 DG = 41.4, corrected = 46.1

DOI: 10.14469/hpc/7204 Metadata

Created: 2020-05-19 06:16

Last modified: 2020-05-20 09:21

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/7185 A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2

Subject Keywords

KeywordValue
Gibbs_Energy -412.831473
inchi InChI=1S/C2I.CH3/c1-2-3;/h;1H3
inchi InChI=1S/C3H4I/c1-3-4-2/h4H,2H3
inchi InChI=1S/C2I.CH3/c1-2-3;/h;1H3
inchikey UUPZFIIDWRSWKB-UHFFFAOYSA-N
inchikey HDSHUFULUIEYLF-UHFFFAOYSA-N

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