I24 pbepbe/3-21G + water, constrained to 69.2

DOI: 10.14469/hpc/7104 Metadata

Created: 2020-04-06 09:21

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 615KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 25MB 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/7I2.10I/c7*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/7I2.10I/c7*1-2;;;;;;;;;;
inchikey KGWBWMLTLQDLIF-UHFFFAOYSA-N
inchikey NPDIDKZQXACOFT-UHFFFAOYSA-N
inchikey KGWBWMLTLQDLIF-UHFFFAOYSA-N

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