Bimolecular MeI+ CCIMe, TS C2h CCSD(T)/Def2-SVPD/SCRF=DCM G = -748.77082

DOI: 10.14469/hpc/7644 Metadata

Created: 2020-12-10 12:59

Last modified: 2020-12-10 15:26

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 7MB 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/7616 Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

Subject Keywords

KeywordValue
Gibbs_Energy -748.770828
inchi InChI=1S/C2.2CH3I/c3*1-2/h;2*1H3
inchi InChI=1S/C4H8I2/c1-5-3-4-6-2/h5-6H,1-2H3
inchi InChI=1S/C2.2CH3I/c3*1-2/h;2*1H3
inchikey XQQHVUMTGYNPGN-UHFFFAOYSA-N
inchikey UUXBNPMFTRKMBL-UHFFFAOYSA-N

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