10.1021/jacs.7b01879 reporting H...H contact Def2-TZVP

DOI: 10.14469/hpc/2699 Metadata

Created: 2017-06-26 05:56

Last modified: 2017-06-26 17:31

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 12KB chemical/x-gaussian-input Gaussian input file
gaussian.log 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 766MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 25KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
Gaussian-Def2-TZVPP.log 4MB chemical/x-gaussian-log Gaussian log file (Def2-TZVPP)

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/2C43H64/c2*1-38(2,3)31-19-28(20-32(25-31)39(4,5)6)37(29-21-33(40(7,8)9)26-34(22-29)41(10,11)12)30-23-35(42(13,14)15)27-36(24-30)43(16,17)18/h2*19-27,37H,1-18H3
inchikey HEURYKVVVHIBLR-UHFFFAOYSA-N

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