DOI: 10.14469/hpc/14586 Metadata

Created: 2024-08-25 08:00

Last modified: 2024-08-26 11:00

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-10-13.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
Calicheamicin-10-13.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	79MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	0	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	134MB	chemical/x-rawbinaryarray	Raw Binary Array File
bergman.jvxl	1MB	chemical/x-jvxl	NCI isosurface
bergman.xyz	6KB	chemical/x-xyz	Coordinates

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
Gibbs_Energy	-5768.785232
inchi	InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27+,28-,30+,31+,33+,34+,35+,36+,40-,42+,43+,44-,47-,48-,50-,52+,53+,55+/m1/s1
inchikey	HXCHCVDVKSCDHU-PJKCJEBCSA-N

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