DOI: 10.14469/hpc/12018 Metadata

Created: 2022-12-13 07:46

Last modified: 2025-03-03 04:44

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-14-4-3-7-2-4.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-14-4-3-7-2-4.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-14.fchk	22MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	10KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	35MB	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	-2825.850035
inchi	InChI=1S/C26H23B2Cl2NO4.C7H6O2.H2O/c29-24-17-9-7-15-22(24)27(33)35-28(23-16-8-10-18-25(23)30)34-26(32,21-13-5-2-6-14-21)31-19-20-11-3-1-4-12-20;8-7(9)6-4-2-1-3-5-6;/h1-18,33H,19,31H2;1-5H,(H,8,9);1H2/t26-;;/m0../s1
inchi	InChI=1S/C14H14NO.C12H9B2Cl2O3.C7H6O2.H2O/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;15-11-7-3-1-5-9(11)13(17)19-14(18)10-6-2-4-8-12(10)16;8-7(9)6-4-2-1-3-5-6;/h1-10H,11,15H2;1-8,17H;1-5H,(H,8,9);1H2
inchi	InChI=1S/C26H23B2Cl2NO4.C7H6O2.H2O/c29-24-17-9-7-15-22(24)27(33)35-28(23-16-8-10-18-25(23)30)34-26(32,21-13-5-2-6-14-21)31-19-20-11-3-1-4-12-20;8-7(9)6-4-2-1-3-5-6;/h1-18,33H,19,31H2;1-5H,(H,8,9);1H2/t26-;;/m0../s1
inchikey	RHVBQKDHFJWYPA-UHFFFAOYSA-N
inchikey	AGBGXCAEBOSWCG-ROPHLPQBSA-N

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