DOI: 10.14469/hpc/15216 Metadata

Created: 2025-05-12 06:32

Last modified: 2025-05-16 13:09

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-OMe.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
acyclic-reactant-OMe.log	9MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	388MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	17KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	645MB	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	-4426.553982
inchi	InChI=1S/C40H38B3Cl3N2O6.C8H8O3.C7H9N/c1-51-33-26-24-32(25-27-33)40(49)52-42(35-19-9-12-22-38(35)45,47-28-30-14-4-2-5-15-30)54-43(36-20-10-13-23-39(36)46,48-29-31-16-6-3-7-17-31)53-41(50)34-18-8-11-21-37(34)44;1-11-7-4-2-6(3-5-7)8(9)10;8-6-7-4-2-1-3-5-7/h2-27,50H,28-29,47-48H2,1H3;2-5H,1H3,(H,9,10);1-5H,6,8H2
inchi	InChI=1S/C55H55B3Cl3N3O9/c1-67-46-34-30-44(31-35-46)54(65)69-76-73(55(66)45-32-36-47(68-2)37-33-45)57(49-25-13-16-28-52(49)60,62-38-41-18-6-3-7-19-41)72-58(50-26-14-17-29-53(50)61)63(39-42-20-8-4-9-21-42)74-64(40-43-22-10-5-11-23-43)75-71-56(70-58)48-24-12-15-27-51(48)59/h3-37,63-64,71H,38-40,62H2,1-2H3
inchi	InChI=1S/C40H38B3Cl3N2O6.C8H8O3.C7H9N/c1-51-33-26-24-32(25-27-33)40(49)52-42(35-19-9-12-22-38(35)45,47-28-30-14-4-2-5-15-30)54-43(36-20-10-13-23-39(36)46,48-29-31-16-6-3-7-17-31)53-41(50)34-18-8-11-21-37(34)44;1-11-7-4-2-6(3-5-7)8(9)10;8-6-7-4-2-1-3-5-7/h2-27,50H,28-29,47-48H2,1H3;2-5H,1H3,(H,9,10);1-5H,6,8H2
inchikey	YAWYLIUZPINGIE-UHFFFAOYSA-N
inchikey	VNHTZPNJPVMMEN-UHFFFAOYSA-N

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