DOI: 10.14469/hpc/1836 Metadata

Created: 2016-10-22 13:09

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	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	35KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	0	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	0	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/1115	These are datasets which have been superseded in some sense, or even created in error. They are here assigned the collection name NULL. Caveat emptor!

Subject Keywords

Keyword	Value
inchi	InChI=1S/C33H24F6N2O/c1-40(2)27-13-14-41(42)30(20-27)31-28(18-26(32(34,35)36)19-29(31)33(37,38)39)25-16-23(21-9-5-3-6-10-21)15-24(17-25)22-11-7-4-8-12-22/h3-20H,1-2H3
inchikey	UAKOGOKYVALMMM-UHFFFAOYSA-N

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