DOI: 10.14469/hpc/14594 Metadata

Created: 2024-08-26 16:27

Last modified: 2024-08-26 17:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
Calicheamicin-10-11-5-2-3-2-3.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
Calicheamicin-10-11-5-2-3-2-3.log	8MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	130MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	22KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	184MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14583	Mechanism of the Masamune-Bergman reaction. Calicheamicin

Subject Keywords

Keyword	Value
Gibbs_Energy	-5768.762697
inchi	InChI=1S/C55H74IN3O21S4/c1-12-57-30-22-73-34(20-33(30)68-6)77-48-42(63)39(24(3)75-53(48)78-44-27-15-13-14-16-28(27)55(67)21-32(61)40(58-54(66)72-10)37(44)29(55)17-18-82-84-81-11)59-80-35-19-31(60)50(26(5)74-35)83-51(65)36-23(2)38(56)46(49(71-9)45(36)69-7)79-52-43(64)47(70-8)41(62)25(4)76-52/h13-14,17,24-26,30-31,33-35,39,41-44,47-48,50,52-53,57,59-60,62-64,67H,12,18-22H2,1-11H3,(H,58,66)/b29-17+/t24-,25+,26-,30+,31+,33+,34+,35+,39-,41+,42+,43-,44+,47-,48-,50-,52+,53+,55-/m1/s1
inchikey	HJPZSJZANXLWQN-NMWIAGBQSA-N

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