DOI: 10.14469/hpc/4681 Metadata

Created: 2018-08-30 11:35

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	94KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	45MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/4678	Organocatalytic cyclopropanation of an enal: (computational) assignment of absolute configurations.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C17H22N2O5/c1-2-3-4-5-6-7-13-15(11-20)17(13)14-9-8-12(18(21)22)10-16(14)19(23)24/h8-11,13,15,17H,2-7H2,1H3/t13-,15-,17-/m0/s1
inchikey	RVPIXRAUMDRRER-QRTARXTBSA-N

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