VOVZOV WFN

DOI: 10.14469/hpc/3924 Metadata

Created: 2018-03-16 17:27

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 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 64KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 133MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 11KB application/xml Optimised geometry
wavefunction.wfn 6MB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3925 Never mind main group "hypervalency", what about transition metal "hypervalency"?

Subject Keywords

KeywordValue
inchi InChI=1S/C24H60P6.Ni/c1-19(2,3)25-26(20(4,5)6)28(22(10,11)12)30(24(16,17)18)29(23(13,14)15)27(25)21(7,8)9;/h25-30H,1-18H3;/q+6;-6
inchikey HYAUYUOHXBZENP-UHFFFAOYSA-N

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