DOI: 10.14469/hpc/10706 Metadata

Created: 2022-07-25 18:04

Last modified: 2022-07-26 14:35

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-3-8-3-7.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian-3-8-3-7.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	92MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	8KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10513	Project Amide.

Subject Keywords

Keyword	Value
Gibbs_Energy	-2443.671046
inchi	InChI=1S/C26H18B2Cl2O5.CH5N/c29-23-17-9-7-15-21(23)25-31-27(19-11-3-1-4-12-19)32-26(22-16-8-10-18-24(22)30)34-28(33-25,35-27)20-13-5-2-6-14-20;1-2/h1-18H;2H2,1H3
inchi	InChI=1S/C27H23B2Cl2NO5/c1-32-38-37-28(20-12-4-2-5-13-20)33-26(22-16-8-10-18-24(22)30)35-29(37,21-14-6-3-7-15-21)36-27(34-28)23-17-9-11-19-25(23)31/h2-19,32H,1H3
inchi	InChI=1S/C26H18B2Cl2O5.CH5N/c29-23-17-9-7-15-21(23)25-31-27(19-11-3-1-4-12-19)32-26(22-16-8-10-18-24(22)30)34-28(33-25,35-27)20-13-5-2-6-14-20;1-2/h1-18H;2H2,1H3
inchikey	LFQNMFUSHXKSAD-UHFFFAOYSA-N
inchikey	FBFJJFABRYAHNU-UHFFFAOYSA-N

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