Boranorbornyl B2PLYPD3/Def2-TZVPP

DOI: 10.14469/hpc/2236 Metadata

Created: 2017-03-10 19:45

Author: Henry Rzepa

Gaussian Calculation

Files

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

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/C6H11B/c7-5-6-3-1-2-4-6/h1-2,6H,3-5,7H2
inchi InChI=1S/C6H11B/c1-4-2-6-5(1)7(6)3-4/h4-6H,1-3,7H2/t4-,5+,6-
inchi InChI=1S/C6H11B/c7-5-6-3-1-2-4-6/h1-2,6H,3-5,7H2
inchikey HBPHPPHWNXIDDB-UHFFFAOYSA-N
inchikey GICWIVMYSYGBOX-FPFOFBBKSA-N
inchikey HBPHPPHWNXIDDB-UHFFFAOYSA-N

Edit

[up]