Fluoridation, reactant using O Def2-TZVPPD -1566.962164

DOI: 10.14469/hpc/4709 Metadata

Created: 2018-09-16 08:51

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 10KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 174MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 9KB 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
Gibbs_Energy -1566.962164
inchi InChI=1S/C33H41FN2O/c1-22(2)27-16-12-17-28(23(3)4)31(27)35-20-21-36(33(35,34)37-26-14-10-9-11-15-26)32-29(24(5)6)18-13-19-30(32)25(7)8/h9-25H,1-8H3
inchikey VIZPUNGAKVLPDB-UHFFFAOYSA-N

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