DOI: 10.14469/hpc/2817 Metadata

Created: 2017-08-02 13:23

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	17MB	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.C9H8F/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-2-3-8-4-6-9(10)7-5-8/h6-9H,1-5H3;2-7H,1H2
inchi	InChI=1S/C23H27FO6SSi/c1-16-6-13-19(14-7-16)31(26,27)21(22(25)28-2)23(29-32(3,4)5)30-20(33-30)15-10-17-8-11-18(24)12-9-17/h6-15,20H,1-5H3/b15-10+,23-21-/t20-/m1/s1
inchi	InChI=1S/C14H19O6SSi.C9H8F/c1-10-6-8-11(9-7-10)21(17,18)12(13(15)19-2)14(16)20-22(3,4)5;1-2-3-8-4-6-9(10)7-5-8/h6-9H,1-5H3;2-7H,1H2
inchikey	SSSOUJLCQATBCX-UHFFFAOYSA-N
inchikey	JUEJTUNZBATNIP-HMGFTCFKSA-N
inchikey	SSSOUJLCQATBCX-UHFFFAOYSA-N

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