DOI: 10.14469/hpc/2795 Metadata

Created: 2017-07-31 07:42

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	10MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	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.C9H9/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-2-6-9-7-4-3-5-8-9/h6-9H,1-5H3;2-8H,1H2
inchi	InChI=1S/C23H28O6SSi/c1-17-11-14-19(15-12-17)30(25,26)21(22(24)27-2)23(28-31(3,4)5)29-20(32-29)16-13-18-9-7-6-8-10-18/h6-16,20H,1-5H3/b16-13+,23-21-/t20-/m1/s1
inchi	InChI=1S/C14H19O6SSi.C9H9/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-2-6-9-7-4-3-5-8-9/h6-9H,1-5H3;2-8H,1H2
inchikey	FGSPQJBUQNAORF-UHFFFAOYSA-N
inchikey	IGSWQQSCUMERLI-TZYAUOQKSA-N
inchikey	FGSPQJBUQNAORF-UHFFFAOYSA-N

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