IRC_Xiv_1 (IRC)

DOI: 10.14469/hpc/2282 Metadata

Created: 2017-03-16 02:36

Last modified: 2019-02-05 16:48

Author: Bethan Coulson

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 6KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 16MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 11KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/1223 Sulfoximine [3,3]-sigmatropic rearrangement at 298 K

Subject Keywords

KeywordValue
inchi InChI=1S/C35H47NO5S2Si/c1-11-30(27-18-14-12-15-19-27)34(35(37)41-44(8,9)10)42(38,29-20-16-13-17-21-29)36-43(39,40)33-31(25(4)5)22-28(24(2)3)23-32(33)26(6)7/h11-26,30,34H,1H2,2-10H3/t30-,34+/m0/s1
inchi InChI=1S/C26H38NO5S2Si.C9H9/c1-18(2)21-15-23(19(3)4)26(24(16-21)20(5)6)34(30,31)27-33(29,22-13-11-10-12-14-22)17-25(28)32-35(7,8)9;1-2-6-9-7-4-3-5-8-9/h10-20H,1-9H3;2-8H,1H2
inchi InChI=1S/C35H47NO5S2Si/c1-11-30(27-18-14-12-15-19-27)34(35(37)41-44(8,9)10)42(38,29-20-16-13-17-21-29)36-43(39,40)33-31(25(4)5)22-28(24(2)3)23-32(33)26(6)7/h11-26,30,34H,1H2,2-10H3/t30-,34+/m0/s1
inchikey CQIZGNPERWKVJP-BFGHFXMOSA-N
inchikey SBRNHLHSKNICOX-UHFFFAOYSA-N
inchikey CQIZGNPERWKVJP-BFGHFXMOSA-N

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