DOI: 10.14469/hpc/14693 Metadata

Created: 2024-10-23 17:46

Last modified: 2024-10-23 18:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
340-4-7-2-6-2-2-2.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
340-4-7-2-6-2-2-2.log	112KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	109MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	21KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	142MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C54H72IN3O21S2/c1-11-56-28-21-72-33(19-31(28)67-6)76-44-39(62)37(23(3)74-51(44)78-48-26-14-12-13-15-27(26)53(66)20-30(60)47(57-52(65)71-10)54(48)32(53)16-17-80-54)58-79-34-18-29(59)46(25(5)73-34)81-49(64)35-22(2)36(55)42(45(70-9)41(35)68-7)77-50-40(63)43(69-8)38(61)24(4)75-50/h12-13,16,23-25,28-29,31,33-34,37-40,43-44,46-48,50-51,56,58-59,61-63,66H,11,17-21H2,1-10H3,(H,57,65)/t23-,24+,25-,28+,29+,31+,33+,34+,37-,38+,39+,40-,43-,44-,46-,47+,48+,50+,51+,53-,54+/m1/s1
inchikey	ZNSOQROSOZJJEM-SOTAPDNVSA-N

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