III(c)-TS [oct, chair] as per Figure S35

DOI: 10.14469/hpc/3785 Metadata

Created: 2018-03-06 12:39

Last modified: 2019-08-05 18:13

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 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 28MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 14KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3779 DFT data as per Figure S35 (initiation step)

Subject Keywords

KeywordValue
inchi InChI=1S/C33H54N2O2.C6H8O4.CH3O.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;1-3-5(7)10-4(2)6(8)9-3;1-2;/h15-18,34-37H,19-20H2,1-14H3;3-4H,1-2H3;1H3;/q;2*-1;+4/p-2/t;3-,4-;;/m.0../s1
inchi InChI=1S/C33H54N2O2.C6H8O4.CH3O.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;1-3-5(7)10-4(2)6(8)9-3;1-2;/h15-18,34-37H,19-20H2,1-14H3;3-4H,1-2H3;1H3;/q;;-1;+3/p-2/t;3-,4-;;/m.0../s1
inchi InChI=1S/C33H54N2O2.C6H8O4.CH3O.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;1-3-5(7)10-4(2)6(8)9-3;1-2;/h15-18,34-37H,19-20H2,1-14H3;3-4H,1-2H3;1H3;/q;2*-1;+4/p-2/t;3-,4-;;/m.0../s1
inchikey AIALGMDSFYMVIK-VQVBRHRRSA-L
inchikey AROIDQLUUQPIFO-VQVBRHRRSA-L
inchikey AIALGMDSFYMVIK-VQVBRHRRSA-L

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