DOI: 10.14469/hpc/5104 Metadata

Created: 2019-03-13 06:30

Last modified: 2020-01-08 14:02

Author: Henry Rzepa

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	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	145MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	10KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/5098	Rationalization and Application of the Stereopreference of Cyclic Downstream Aminocatalytic Intermediates

Subject Keywords

Keyword	Value
inchi	InChI=1S/C34H44N2O3Si/c1-25-30(26-17-10-7-11-18-26)32(36(37)38)31(25)35-24-16-23-29(35)34(27-19-12-8-13-20-27,28-21-14-9-15-22-28)39-40(5,6)33(2,3)4/h7-15,17-22,25,29-32H,16,23-24H2,1-6H3/t25-,29-,30+,31+,32+/m0/s1
inchikey	OPBJMDWTMORHGN-IYDVORSYSA-N

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