DOI: 10.14469/hpc/15181 Metadata

Created: 2025-05-03 07:17

Last modified: 2025-05-14 13:49

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
acyclic-reactant-CN.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
acyclic-reactant-CN.log	6MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	367MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	17KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	612MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14987	Catalytic amidation: Three boron + three amine, acyclic catalyst

Subject Keywords

Keyword	Value
Gibbs_Energy	-4382.025670
inchi	InChI=1S/C40H35B3Cl3N3O5.C8H5NO2.C7H9N/c44-37-20-10-7-17-34(37)41(51)53-43(36-19-9-12-22-39(36)46,49-29-32-15-5-2-6-16-32)54-42(35-18-8-11-21-38(35)45,48-28-31-13-3-1-4-14-31)52-40(50)33-25-23-30(27-47)24-26-33;9-5-6-1-3-7(4-2-6)8(10)11;8-6-7-4-2-1-3-5-7/h1-26,51H,28-29,48-49H2;1-4H,(H,10,11);1-5H,6,8H2
inchi	InChI=1S/C55H49B3Cl3N5O7/c59-51-25-13-10-22-48(51)56-70-58(50-24-12-15-27-53(50)61,65(39-44-18-6-2-7-19-44)74-66(75-71-56)40-45-20-8-3-9-21-45)72-57(49-23-11-14-26-52(49)60,64-38-43-16-4-1-5-17-43)73(55(68)47-34-30-42(37-63)31-35-47)76-69-54(67)46-32-28-41(36-62)29-33-46/h1-35,65-66,71H,38-40,64H2
inchi	InChI=1S/C40H35B3Cl3N3O5.C8H5NO2.C7H9N/c44-37-20-10-7-17-34(37)41(51)53-43(36-19-9-12-22-39(36)46,49-29-32-15-5-2-6-16-32)54-42(35-18-8-11-21-38(35)45,48-28-31-13-3-1-4-14-31)52-40(50)33-25-23-30(27-47)24-26-33;9-5-6-1-3-7(4-2-6)8(10)11;8-6-7-4-2-1-3-5-7/h1-26,51H,28-29,48-49H2;1-4H,(H,10,11);1-5H,6,8H2
inchikey	PKWJCNHAYVCULZ-UHFFFAOYSA-N
inchikey	UFOLOKLWEHIXAZ-UHFFFAOYSA-N

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