DOI: 10.14469/hpc/7342 Metadata

Created: 2020-08-17 06:25

Last modified: 2020-08-17 08:28

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	14KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	38KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	2KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	33KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/2097	Error

Subject Keywords

Keyword	Value
inchi	InChI=1S/C150H93N3/c1-13-100-14-2-94(1)95-3-15-101(16-4-95)107-27-39-113(40-28-107)119-51-63-125(64-52-119)131-74-80-141-142-82-76-133-88-148(142)152(147(141)86-131)137-91-136-92-138(93-137)153-149-89-134(77-83-143(149)144-84-78-135(90-150(144)153)129-71-59-123(60-72-129)117-47-35-111(36-48-117)105-23-11-99(12-24-105)98-7-19-103(20-8-98)109-31-43-115(44-32-109)121-55-67-127(133)68-56-121)128-69-57-122(58-70-128)116-45-33-110(34-46-116)104-21-9-97(10-22-104)96-5-17-102(18-6-96)108-29-41-114(42-30-108)120-53-65-126(66-54-120)132-75-81-140-139-79-73-130(85-145(139)151(136)146(140)87-132)124-61-49-118(50-62-124)112-37-25-106(100)26-38-112/h1-93H/b95-94-,97-96-,99-98-,106-100-,107-101-,108-102-,109-103-,110-104-,111-105-,118-112-,119-113-,120-114-,121-115-,122-116-,123-117-,130-124-,131-125+,132-126-,133-127-,134-128+,135-129+
inchikey	SBPGOALDDDDXTO-XGRAOGGMSA-N

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