SS-II'

DOI: 10.14469/hpc/6488 Metadata

Created: 2019-12-18 11:33

Last modified: 2021-03-06 06:36

Author: Sami Gesslbauer

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 11KB chemical/x-gaussian-input Gaussian input file
gaussian.log 10MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 80MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 25KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6486 DFT Data

Subject Keywords

KeywordValue
Gibbs_Energy -3886.490448
inchi InChI=1S/2C34H54N2O2.2CH3O.2Al/c2*1-31(2,3)21-17-23(33(7,8)9)29(37)27(19-21)35-25-15-13-14-16-26(25)36-28-20-22(32(4,5)6)18-24(30(28)38)34(10,11)12;2*1-2;;/h2*17-20,25-26,35-38H,13-16H2,1-12H3;2*1H3;;/q;;2*-1;2*+3/p-4/t2*25-,26-;;;;/m00..../s1
inchi InChI=1S/2C34H54N2O2.2CH3O.2Al/c2*1-31(2,3)21-17-23(33(7,8)9)29(37)27(19-21)35-25-15-13-14-16-26(25)36-28-20-22(32(4,5)6)18-24(30(28)38)34(10,11)12;2*1-2;;/h2*17-20,25-26,35-38H,13-16H2,1-12H3;2*1H3;;/q;;;;2*+2/p-4/t2*25-,26-;;;;/m00..../s1
inchi InChI=1S/2C34H54N2O2.2CH3O.2Al/c2*1-31(2,3)21-17-23(33(7,8)9)29(37)27(19-21)35-25-15-13-14-16-26(25)36-28-20-22(32(4,5)6)18-24(30(28)38)34(10,11)12;2*1-2;;/h2*17-20,25-26,35-38H,13-16H2,1-12H3;2*1H3;;/q;;2*-1;2*+3/p-4/t2*25-,26-;;;;/m00..../s1
inchikey UBBCLRXKVJXNPG-RKSDYPMXSA-J
inchikey UEMOMAONSSIIEV-RKSDYPMXSA-J

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