Ti_Et_Cl3_dmpe NMR

DOI: 10.14469/hpc/2888 Metadata

Created: 2017-08-11 10:27

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 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 74KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 32MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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/C6H16P2.C2H5.3ClH.Ti/c1-7(2)5-6-8(3)4;1-2;;;;/h5-6H2,1-4H3;1H2,2H3;3*1H;/q;;;;;+3/p-3
inchi InChI=1S/C6H16P2.C2H5.3ClH.Ti/c1-7(2)5-6-8(3)4;1-2;;;;/h5-6H2,1-4H3;1H2,2H3;3*1H;/q;;;;;+1/p-1
inchi InChI=1S/C6H16P2.C2H5.3ClH.Ti/c1-7(2)5-6-8(3)4;1-2;;;;/h5-6H2,1-4H3;1H2,2H3;3*1H;/q;;;;;+3/p-3
inchikey OQGKMOPMBNXJDQ-UHFFFAOYSA-K
inchikey ZLCKPPQLLNVYPO-UHFFFAOYSA-M
inchikey OQGKMOPMBNXJDQ-UHFFFAOYSA-K

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