KIXFOO

DOI: 10.14469/hpc/2481 Metadata

Created: 2017-04-18 07:02

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 715KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 155MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 7KB application/xml Optimised geometry
wavefunction.wfn 5MB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/C27H24BF10N/c1-13(2)9-10-28(16-18(29)22(33)26(37)23(34)19(16)30,17-20(31)24(35)27(38)25(36)21(17)32)14-7-6-8-15(14)39-11-4-3-5-12-39/h14-15,39H,1,3-8,11-12H2,2H3/t14-,15-/m0/s1
inchikey JFPQZTGYYQKABO-GJZGRUSLSA-N

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