I24 (-12) PM7 + water, optimized

DOI: 10.14469/hpc/7099 Metadata

Created: 2020-04-05 18:03

Last modified: 2020-04-08 08:13

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/6I2.12I/c6*1-2;;;;;;;;;;;;
inchi InChI=1S/H22I24/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H
inchi InChI=1S/6I2.12I/c6*1-2;;;;;;;;;;;;
inchikey YICDDCIEWLJNDC-UHFFFAOYSA-N
inchikey NPDIDKZQXACOFT-UHFFFAOYSA-N
inchikey YICDDCIEWLJNDC-UHFFFAOYSA-N

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