Ti complex with B

DOI: 10.14469/hpc/2895 Metadata

Created: 2017-08-13 10:07

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 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 39MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 1MB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C6H16P2.CH5B.2ClH.Ti/c1-7(2)5-6-8(3)4;1-2;;;/h5-6H2,1-4H3;1H2,2H3;2*1H;/q;;;;+2/p-2
inchi InChI=1S/C6H16P2.CH5B.2ClH.Ti/c1-7(2)5-6-8(3)4;1-2;;;/h5-6H2,1-4H3;1H2,2H3;2*1H;
inchi InChI=1S/C6H16P2.CH5B.2ClH.Ti/c1-7(2)5-6-8(3)4;1-2;;;/h5-6H2,1-4H3;1H2,2H3;2*1H;/q;;;;+2/p-2
inchikey MKBWLTKVUOOMTD-UHFFFAOYSA-L
inchikey XPHGYAQMGURMJD-UHFFFAOYSA-N
inchikey MKBWLTKVUOOMTD-UHFFFAOYSA-L

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