UWOHUK

DOI: 10.14469/hpc/3202 Metadata

Created: 2017-10-24 17:08

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 24MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 7KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/C23H20BF10N/c25-14-12(15(26)19(30)22(33)18(14)29)24(13-16(27)20(31)23(34)21(32)17(13)28)10-6-2-3-7-11(10)35(24)8-4-1-5-9-35/h10-11H,1-9H2/t10-,11-/m1/s1
inchi InChI=1S/C23H20BF10N/c25-14-12(15(26)19(30)22(33)18(14)29)24(13-16(27)20(31)23(34)21(32)17(13)28)10-6-2-3-7-11(10)35-8-4-1-5-9-35/h10-11H,1-9H2/t10-,11-/m1/s1
inchi InChI=1S/C23H20BF10N/c25-14-12(15(26)19(30)22(33)18(14)29)24(13-16(27)20(31)23(34)21(32)17(13)28)10-6-2-3-7-11(10)35(24)8-4-1-5-9-35/h10-11H,1-9H2/t10-,11-/m1/s1
inchikey BKXBVPAZGUNQFW-GHMZBOCLSA-N
inchikey IXOZWVVROQOGMA-GHMZBOCLSA-N
inchikey BKXBVPAZGUNQFW-GHMZBOCLSA-N

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