Fluoridation, TS using O 6-311_G(d,p) TMS replacing 2,6-DIP -1450.361633

DOI: 10.14469/hpc/4723 Metadata

Created: 2018-09-24 10:59

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 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 984KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 16MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 6KB 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 -1450.361633
inchi InChI=1S/C15H25FN2OSi2/c1-20(2,3)17-12-13-18(21(4,5)6)14(17)19-15(16)10-8-7-9-11-15/h7-13H,1-6H3
inchi InChI=1S/C15H26FN2OSi2/c1-20(2,3)17-12-13-18(21(4,5)6)14(17)19-15(16)10-8-7-9-11-15/h7-14H,1-6H3
inchikey BHRJZGFRHUIFQK-UHFFFAOYSA-N
inchikey HRTFIUSMLPGAAF-UHFFFAOYSA-N
inchikey BHRJZGFRHUIFQK-UHFFFAOYSA-N

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