DOI: 10.14469/hpc/2048 Metadata

Created: 2017-01-09 11:11

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	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	131MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	8KB	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/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
inchi	InChI=1S/C33H25F6N2O/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/h3-20,27H,1-2H3
inchikey	UAKOGOKYVALMMM-UHFFFAOYSA-N
inchikey	GAGUIXQANJDJBK-UHFFFAOYSA-N

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