dyotropic protonated O, ion pair TS , wB98XD/Def2-TZVPPD/SCRF=DCM

DOI: 10.14469/hpc/3095 Metadata

Created: 2017-09-20 21:39

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 9KB chemical/x-gaussian-input Gaussian input file
gaussian.log 550KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 66MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Subject Keywords

KeywordValue
inchikey YAXHWCJTBPJYRF-JCLQZZCYSA-N

Edit