Norbornyl cation with 7H2O + Cl(-) wB97XD freq

DOI: 10.14469/hpc/2411 Metadata

Created: 2017-04-01 08:44

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 346KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 28MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
N.log 198KB chemical/x-gaussian-log Gaussian log mass weighted to remove mixing

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/C7H11.Cl.7H2O/c1-2-7-4-3-6(1)5-7;;;;;;;;/h1,6-7H,2-5H2;;7*1H2/t6-,7+;;;;;;;;/m1......../s1
inchikey RREXRANBIOAHBD-HTVAQIHQSA-N

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