PhI Def2-TZVPPD, SCRF=DCM C2v G = -529.375170

DOI: 10.14469/hpc/7619 Metadata

Created: 2020-12-06 17:41

Last modified: 2020-12-07 14:13

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Energies of PhO + CC + PhI = -306.778361 -75.879884 -529.375170 = -912.033415

Files

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 255KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 8MB 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.

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/7599 PhO
References 10.14469/hpc/7618 CC

Subject Keywords

KeywordValue
Gibbs_Energy -529.375170
inchi InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
inchikey SNHMUERNLJLMHN-UHFFFAOYSA-N

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