DOI: 10.14469/hpc/14582 Metadata

Created: 2024-08-24 07:25

Last modified: 2024-08-27 13:56

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-9.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
Calicheamicin-9.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	55MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	83MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

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

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/14585	IRC Reverse

Subject Keywords

Keyword	Value
inchi	InChI=1S/C17H15NO5/c1-3-10-13-14(18-16(21)23-2)12(19)8-17(10,22)11-7-5-4-6-9(11)15(13)20/h3-5,15,20,22H,8H2,1-2H3,(H,18,21)/b10-3+/t15-,17+/m0/s1
inchi	InChI=1S/C17H15NO5/c1-3-11-14-12(19)8-6-4-5-7-9-17(11,22)10-13(20)15(14)18-16(21)23-2/h3-5,12,19,22H,10H2,1-2H3,(H,18,21)/b5-4-,11-3+/t12-,17+/m0/s1
inchi	InChI=1S/C17H15NO5/c1-3-10-13-14(18-16(21)23-2)12(19)8-17(10,22)11-7-5-4-6-9(11)15(13)20/h3-5,15,20,22H,8H2,1-2H3,(H,18,21)/b10-3+/t15-,17+/m0/s1
inchikey	XMWFFPNWSJTNAS-XCRXJSANSA-N
inchikey	VUBHQAMMTIHHKR-YNCUMYNTSA-N
inchikey	XMWFFPNWSJTNAS-XCRXJSANSA-N

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