The inversion of silane, IRC for carbene complex formation

The inversion of silane, IRC for carbene complex formation

DOI: 10.14469/hpc/2290 Metadata

Created: 2017-03-16 16:41

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 579 chemical/x-gaussian-input Gaussian input file
gaussian.log 357KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 113KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 694 chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/H3Si.H/h1H3;
inchi InChI=1S/H4Si/h1H4
inchi InChI=1S/H3Si.H/h1H3;
inchikey ZTRJKAGWAXVLPR-UHFFFAOYSA-N
inchikey BLRPTPMANUNPDV-UHFFFAOYSA-N
inchikey ZTRJKAGWAXVLPR-UHFFFAOYSA-N

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