norbornyl B2PLYPD3/Def2-TZVPP

DOI: 10.14469/hpc/2238 Metadata

Created: 2017-03-11 13:08

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 chemical/x-cml Optimised geometry
wavefunction.wfn 3MB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/C7H11/c1-2-7-4-3-6(1)5-7/h1,6-7H,2-5H2/t6-,7+/m1/s1
inchi InChI=1S/C7H11/c1-4-2-6-5(1)7(6)3-4/h4-6H,1-3,7H2/t4-,5+,6-
inchi InChI=1S/C7H11/c1-2-7-4-3-6(1)5-7/h1,6-7H,2-5H2/t6-,7+/m0/s1
inchikey WVKPYYLOFMTDHB-RQJHMYQMSA-N
inchikey HMWRQEDCHHYXMT-FPFOFBBKSA-N
inchikey WVKPYYLOFMTDHB-NKWVEPMBSA-N

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