PhICC + CCCCCCIPh reactant, E = -1362.33225, G = -1362.175663

DOI: 10.14469/hpc/7731 Metadata

Created: 2020-12-29 20:05

Last modified: 2021-02-06 17:00

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 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 12MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
PhIC2+C6IPh_den.xyz 1KB chemical/x-xyz Coordinate file
PhIC2+C6IPh_den.jvxl 96KB chemical/x-jvxl SCF-NCI JVXL surface file

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 -1362.175663
inchi InChI=1S/C20H12I2/c1-2-3-6-13-20(22-19-14-9-5-10-15-19)16-17-21-18-11-7-4-8-12-18/h4-5,7-12,14-15,21-22H
inchi InChI=1S/C6I.2C6H5.C2I/c1-2-3-4-5-6-7;2*1-2-4-6-5-3-1;1-2-3/h;2*1-5H;
inchikey MXQYCUJHBJDWBD-UHFFFAOYSA-N
inchikey WAQCITGDARYPGT-UHFFFAOYSA-N
inchikey MXQYCUJHBJDWBD-UHFFFAOYSA-N

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