IX(L) as per Figure S42

DOI: 10.14469/hpc/3806 Metadata

Created: 2018-03-06 14:56

Last modified: 2019-08-05 18:02

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 9MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 40MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 16KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3799 DFT data as per Figure S42 (propagation step)

Subject Keywords

KeywordValue
inchi InChI=1S/C33H54N2O2.C7H11O5.C6H8O4.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;1-4(8)6(9)12-5(2)7(10)11-3;1-3-5(7)10-4(2)6(8)9-3;/h15-18,34-37H,19-20H2,1-14H3;4-5H,1-3H3;3-4H,1-2H3;/q;-1;;+3/p-2/t;4-,5-;3-,4-;/m.00./s1
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(8(14)19-5)20-10(16)12(3,18)23-24-13(4)11(17)21-7(2)9(15)22-13;/h15-18,34-37H,19-20H2,1-14H3;6-7H,1-5H3;/q;-2;+4/p-2/t;6-,7-,12+,13+;/m.0./s1
inchi InChI=1S/C33H54N2O2.C7H11O5.C6H8O4.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;1-4(8)6(9)12-5(2)7(10)11-3;1-3-5(7)10-4(2)6(8)9-3;/h15-18,34-37H,19-20H2,1-14H3;4-5H,1-3H3;3-4H,1-2H3;/q;-1;;+3/p-2/t;4-,5-;3-,4-;/m.00./s1
inchikey SDOKCXMXZOTBCW-HGHWUBRQSA-L
inchikey HDXPZUIUXRPZAR-DCEOLJPISA-L
inchikey SDOKCXMXZOTBCW-HGHWUBRQSA-L

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