DOI: 10.14469/hpc/10573 Metadata

Created: 2022-06-04 17:41

Last modified: 2022-06-04 18:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
gaussian-3-8-3-3-6.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian-3-8-3-3-6.log	3MB	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	-2041.027553
inchi	InChI=1S/C27H23B2NO4.C7H5O2.CH6N.H2O/c1-30-28(24-18-10-4-11-19-24)31-26(22-14-6-2-7-15-22)32-29(30,25-20-12-5-13-21-25)34-27(33-28)23-16-8-3-9-17-23;8-7(9)6-4-2-1-3-5-6;1-2;/h2-21H,1H3;1-5H;1-2H3;1H2
inchi	InChI=1S/C35H36B2N2O7/c1-38(47-39(2)48-44-35(45-50-46-49-39)30-22-12-5-13-23-30)36(31-24-14-6-15-25-31)40-33(28-18-8-3-9-19-28)41-37(38,32-26-16-7-17-27-32)43-34(42-36)29-20-10-4-11-21-29/h3-27,46H,1-2H3
inchi	InChI=1S/C27H23B2NO4.C7H5O2.CH6N.H2O/c1-30-28(24-18-10-4-11-19-24)31-26(22-14-6-2-7-15-22)32-29(30,25-20-12-5-13-21-25)34-27(33-28)23-16-8-3-9-17-23;8-7(9)6-4-2-1-3-5-6;1-2;/h2-21H,1H3;1-5H;1-2H3;1H2
inchikey	CWFCTXNUDRSTIH-UHFFFAOYSA-N
inchikey	POOBOKDRENAGFL-UHFFFAOYSA-N

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