DOI: 10.14469/hpc/12183 Metadata

Created: 2023-01-02 16:35

Last modified: 2025-03-02 16:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-5-4-10-6-7-3-5-4-2-4-5-7-3-2-3-6-3-4-2-6-8-4-3-4-7-3-2.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-5-4-10-6-7-3-5-4-2-4-5-7-3-2-3-6-3-4-2-6-8-4-3-4-7-3-2.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	51MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	17KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/15018	Catalytic amidation: Miscellaneous

Subject Keywords

Keyword	Value
inchi	InChI=1S/C46H45B3Cl3N3O5.C7H6O2.H2O/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);1H2/t46-;;/m0../s1
inchi	InChI=1S/C25H23B3Cl3NO4.C14H14NO.C7H9N.C7H5O2.H2O/c29-23-15-7-4-12-20(23)26(33)35-27(21-13-5-8-16-24(21)30)36-28(34,22-14-6-9-17-25(22)31)32-18-19-10-2-1-3-11-19;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-17,33-34H,18,32H2;1-10H,11,15H2;1-5H,6,8H2;1-5H;1H2
inchi	InChI=1S/C46H45B3Cl3N3O5.C7H6O2.H2O/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);1H2/t46-;;/m0../s1
inchikey	KGCLPUNIQFREAT-RIFBMQLHSA-N
inchikey	RGUKLFROHKEEKR-UHFFFAOYSA-N
inchikey	KGCLPUNIQFREAT-RIFBMQLHSA-N

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