DOI: 10.14469/hpc/15008 Metadata

Created: 2025-02-27 13:52

Last modified: 2025-05-14 14:22

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
TS7-IRC.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
TS7-IRC.log	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	339MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	16KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	570MB	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

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/15002	IRC Reverse

Subject Keywords

Keyword	Value
inchi	InChI=1S/C46H45B3Cl3N3O5.C7H6O2/c50-43-30-16-13-27-40(43)47(57)59-49(42-29-15-18-32-45(42)52,55-35-38-23-9-3-10-24-38)60-48(41-28-14-17-31-44(41)51,54-34-37-21-7-2-8-22-37)58-46(56,39-25-11-4-12-26-39)53-33-36-19-5-1-6-20-36;8-7(9)6-4-2-1-3-5-6/h1-32,57H,33-35,53-55H2;1-5H,(H,8,9)/t46-;/m0./s1
inchi	InChI=1S/C32H32B3Cl3N2O4.C14H14NO.C7H5O2/c36-30-20-10-7-17-27(30)33(41)43-35(29-19-9-12-22-32(29)38,40-24-26-15-5-2-6-16-26)44-34(42,28-18-8-11-21-31(28)37)39-23-25-13-3-1-4-14-25;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-22,41-42H,23-24,39-40H2;1-10H,11,15H2;1-5H
inchi	InChI=1S/C46H45B3Cl3N3O5.C7H6O2/c50-43-30-16-13-27-40(43)47(57)59-49(42-29-15-18-32-45(42)52,55-35-38-23-9-3-10-24-38)60-48(41-28-14-17-31-44(41)51,54-34-37-21-7-2-8-22-37)58-46(56,39-25-11-4-12-26-39)53-33-36-19-5-1-6-20-36;8-7(9)6-4-2-1-3-5-6/h1-32,57H,33-35,53-55H2;1-5H,(H,8,9)/t46-;/m0./s1
inchikey	DPTYSFPBVAHSHQ-IDCINFOJSA-N
inchikey	CHHFIDNCYYAVNG-UHFFFAOYSA-N
inchikey	DPTYSFPBVAHSHQ-IDCINFOJSA-N

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