DOI: 10.14469/hpc/1399 Metadata

Created: 2016-08-29 00:20

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	15MB	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

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

Subject Keywords

Keyword	Value
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-/m1/s1
inchikey	CQIZGNPERWKVJP-KAODMTDESA-N

Edit