DOI: 10.14469/hpc/12118 Metadata

Created: 2022-12-23 09:19

Last modified: 2025-03-02 16:19

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.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.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	51MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	16KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	81MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/15018	Catalytic amidation: Miscellaneous

Subject Keywords

Keyword	Value
Gibbs_Energy	-4193.712408
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/C25H23B3Cl3NO4.C14H14NO.C7H9N.C7H5O2/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
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
inchikey	RRKZXKULFNPHEO-UHFFFAOYSA-N
inchikey	CHHFIDNCYYAVNG-UHFFFAOYSA-N

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