IX(L) - M062X as per Table S5

DOI: 10.14469/hpc/3835 Metadata

Created: 2018-03-07 10:33

Last modified: 2019-08-05 18:05

Author: Charles ROMAIN

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 7KB chemical/x-gaussian-input Gaussian input file
gaussian.log 4MB 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.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/C39H62N2O6.C7H11O5.Al/c1-23-33(44)45-24(2)34(46-23)47-48-41(30-20-26(36(6,7)8)18-28(32(30)43)38(12,13)14)22-39(15,16)21-40-29-19-25(35(3,4)5)17-27(31(29)42)37(9,10)11;1-4(8)6(9)12-5(2)7(10)11-3;/h17-20,23-24,40,42-43H,21-22H2,1-16H3;4-5H,1-3H3;/q;-1;+3/p-2/t23-,24-;4-,5-;/m00./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 JWLNUPZJNCQXHA-RJQQXBNPSA-L
inchikey SDOKCXMXZOTBCW-HGHWUBRQSA-L

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