DOI: 10.14469/hpc/14697 Metadata

Created: 2024-10-24 08:22

Last modified: 2024-10-29 14:23

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-2.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
react-2.log	17MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	80MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	21KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	117MB	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?

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/14696	Transition state

Subject Keywords

Keyword	Value
Gibbs_Energy	-4933.408119
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)/b13-12-/t25-,26+,27-,28+,29+,31+,33+,34+,35+,38-,39+,40+,41-,44-,45-,47-,48+,50+,51+,53+,54-/m1/s1
inchikey	ZBKCSOFLRZZPRI-WTEXFAACSA-N

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