CH3-I-CC CCSD/Def2-TZVPP G = -412.764471

DOI: 10.14469/hpc/7165 Metadata

Created: 2020-05-06 16:34

Last modified: 2020-05-08 06:51

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Free energies of CH3I + C2 = -336.945633 + -75.765146 = -412.710779. Reaction free energy = +33.4 kcal/mol.

Files

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB 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'
CH3I-336.945633.log 341KB chemical/x-gaussian-log Gaussian log file
C2-75.765146.log 189KB chemical/x-gaussian-log Gaussian log file

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 -412.764471
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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