DOI: 10.14469/hpc/2867 Metadata

Created: 2017-08-09 08:22

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	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	883KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	18MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	7KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/2793	G(d,p) tosylmalonate [3,3]-sigmatropic rearrangement

Subject Keywords

Keyword	Value
inchi	InChI=1S/C14H19O6SSi.C10H8N/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-2-3-9-4-6-10(8-11)7-5-9/h6-9H,1-5H3;2-7H,1H2
inchi	InChI=1S/C24H27NO6SSi/c1-17-8-12-20(13-9-17)32(27,28)22-23(26)31(2)34-21-15-18(16-25)10-11-19(21)7-6-14-29-24(22)30-33(3,4)5/h6-13,15H,14H2,1-5H3/b7-6+,24-22+
inchi	InChI=1S/C14H19O6SSi.C10H8N/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-2-3-9-4-6-10(8-11)7-5-9/h6-9H,1-5H3;2-7H,1H2
inchikey	YUZITTMYMHAVML-UHFFFAOYSA-N
inchikey	NFAPCGQHMQQUNP-XFZACUPLSA-N
inchikey	YUZITTMYMHAVML-UHFFFAOYSA-N

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