DOI: 10.14469/hpc/3022 Metadata

Created: 2017-09-02 09:30

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

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	8MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	15MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	11KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
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/c1-26(2)30-23-32(27(3)4)35(33(24-30)28(5)6)43(38,39)36-42(37,31-20-14-11-15-21-31)25-34(41-44(7,8)9)40-22-16-19-29-17-12-10-13-18-29/h10-21,23-28H,22H2,1-9H3/b19-16+,34-25-
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
inchikey	SBRNHLHSKNICOX-UHFFFAOYSA-N
inchikey	WBRGBYRKHFDMAB-NEOTWXOWSA-N
inchikey	SBRNHLHSKNICOX-UHFFFAOYSA-N

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