DOI: 10.14469/hpc/14700 Metadata

Created: 2024-10-25 08:33

Last modified: 2024-11-01 15:38

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
SH-2-6-6-4.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
SH-2-6-6-4.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	111MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	21KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	167MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14632	Mechanism of the Masamune-Bergman reaction. Part 4. Why is the DFT energy barrier too high?

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
inchi	InChI=1S/C54H72IN3O21S2/c1-11-56-28-23-72-34(21-31(28)67-6)77-45-40(62)38(25(3)74-51(45)76-33-16-14-12-13-15-18-53(66)22-30(60)48(57-52(65)71-10)54(33)32(53)17-19-80-54)58-79-35-20-29(59)47(27(5)73-35)81-49(64)36-24(2)37(55)43(46(70-9)42(36)68-7)78-50-41(63)44(69-8)39(61)26(4)75-50/h12-13,17,25-29,31,33-35,38-41,44-45,47-48,50-51,56,58-59,61-63,66H,11,19-23H2,1-10H3,(H,57,65)/t25-,26+,27-,28+,29+,31+,33+,34+,35+,38-,39+,40+,41-,44-,45-,47-,48+,50+,51+,53+,54-/m1/s1
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
inchikey	ZBKCSOFLRZZPRI-IPLUQRTGSA-N
inchikey	ZNSOQROSOZJJEM-SOTAPDNVSA-N

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