DOI: 10.14469/hpc/2147 Metadata

Created: 2017-02-07 14:49

Last modified: 2023-06-13 14:26

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	57MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	11KB	chemical/x-cml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/12683	Spivey

Subject Keywords

Keyword	Value
inchi	InChI=1S/C42H34F6N3O5S.Cl/c1-26(2)35-24-34(51(52)53)15-16-39(35)57(54,55)56-50-18-17-33(49(3)4)25-38(50)40-36(22-32(41(43,44)45)23-37(40)42(46,47)48)31-20-29(27-11-7-5-8-12-27)19-30(21-31)28-13-9-6-10-14-28;/h5-26H,1-4H3;
inchikey	FDBSOJLQZSIGNP-UHFFFAOYSA-N

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