IGELAJ No H bond

DOI: 10.14469/hpc/2475 Metadata

Created: 2017-04-15 15:55

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 57MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB chemical/x-cml Optimised geometry
wavefunction.wfn 1MB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/C17H20O4/c1-7(2)12-8-3-4-9(12)17-11-6-5-10(13(11)18)16(8,17)14(19)21-15(17)20/h8-11,13,18H,3-6H2,1-2H3/t8-,9+,10+,11-,13+,16-,17+
inchikey SDCZLMYVMMRUOF-PDGXFWTHSA-N

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