XIII(L)-TS - M062X as per Table S5

DOI: 10.14469/hpc/3839 Metadata

Created: 2018-03-07 10:34

Last modified: 2019-08-05 18:06

Author: Charles ROMAIN

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 8KB chemical/x-gaussian-input Gaussian input file
gaussian.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 40MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 17KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3827 DFT data as per Table S5 (M06-2X)

Subject Keywords

KeywordValue
inchi InChI=1S/C33H54N2O2.C13H19O9.Al/c1-29(2,3)21-15-23(31(7,8)9)27(36)25(17-21)34-19-33(13,14)20-35-26-18-22(30(4,5)6)16-24(28(26)37)32(10,11)12;1-6(14)10(15)20-8(3)12(17)22-9(4)13(18)21-7(2)11(16)19-5;/h15-18,34-37H,19-20H2,1-14H3;6-9H,1-5H3;/q;-2;+4/p-2/t;6-,7-,8-,9-;/m.0./s1
inchikey UXWIUYJMHDJTDF-DIZLTESHSA-L

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