DOI: 10.14469/hpc/14691 Metadata

Created: 2024-10-20 17:32

Last modified: 2024-10-20 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
react.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
react.log	10MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	89MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	22KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	134MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-6168.028733
inchi	InChI=1S/C55H76IN3O21S5/c1-12-57-29-24-73-35(22-32(29)68-6)78-46-41(63)39(26(3)75-52(46)77-34-17-15-13-14-16-19-54(67)23-31(61)49(58-53(66)72-10)55(34,81)33(54)18-20-83-85-82-11)59-80-36-21-30(60)48(28(5)74-36)84-50(65)37-25(2)38(56)44(47(71-9)43(37)69-7)79-51-42(64)45(70-8)40(62)27(4)76-51/h13-14,18,26-30,32,34-36,39-42,45-46,48-49,51-52,57,59-60,62-64,67,81H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,33-18-/t26-,27+,28-,29+,30+,32+,34+,35+,36+,39-,40+,41+,42-,45-,46-,48-,49+,51+,52+,54+,55-/m1/s1
inchikey	DTBUAAMNYJACFE-PZNZZLIGSA-N

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