DOI: 10.14469/hpc/6193 Metadata

Created: 2019-10-01 09:22

Last modified: 2019-10-02 10:22

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	8KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	67MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	14KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C66H34F12N6/c67-31-7-1-8-32(68)55(31)61-43-19-21-45(79-43)62(56-33(69)9-2-10-34(56)70)47-23-25-49(81-47)64(58-37(73)13-4-14-38(58)74)51-27-29-53(83-51)66(60-41(77)17-6-18-42(60)78)54-30-28-52(84-54)65(59-39(75)15-5-16-40(59)76)50-26-24-48(82-50)63(46-22-20-44(61)80-46)57-35(71)11-3-12-36(57)72/h1-30,79-80,83-84H/b61-43-,61-44+,62-45-,62-47+,63-46+,63-48+,64-49+,64-51+,65-50+,65-52-,66-53+,66-54-
inchikey	XDUASILXIYKJOP-CJKSRELYSA-N

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