DOI: 10.14469/hpc/10676 Metadata

Created: 2022-07-14 20:53

Last modified: 2022-07-21 08:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
gaussian-5.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian-5.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	154MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	11KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10513	Project Amide.

Subject Keywords

Keyword	Value
Gibbs_Energy	-2041.964934
inchi	InChI=1S/C26H21B2O6.C8H9NO.CH6N/c29-25(21-13-5-1-6-14-21)32-28(24-19-11-4-12-20-24,33-26(30)22-15-7-2-8-16-22)34-27(31)23-17-9-3-10-18-23;1-9-8(10)7-5-3-2-4-6-7;1-2/h1-20,31H;2-6H,1H3,(H,9,10);1-2H3
inchi	InChI=1S/C35H36B2N2O7/c1-38-33(28-18-8-3-9-19-28)43-48-39(2)49-45-35(30-22-12-5-13-23-30)42-37(32-26-16-7-17-27-32,46-36(40)31-24-14-6-15-25-31)41-34(44-47-38)29-20-10-4-11-21-29/h3-27,39-40H,1-2H3
inchi	InChI=1S/C26H21B2O6.C8H9NO.CH6N/c29-25(21-13-5-1-6-14-21)32-28(24-19-11-4-12-20-24,33-26(30)22-15-7-2-8-16-22)34-27(31)23-17-9-3-10-18-23;1-9-8(10)7-5-3-2-4-6-7;1-2/h1-20,31H;2-6H,1H3,(H,9,10);1-2H3
inchikey	HHFGSRVNPTUQBU-UHFFFAOYSA-N
inchikey	OOOCMJBEKKYTTE-UHFFFAOYSA-N

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