DOI: 10.14469/hpc/10656 Metadata

Created: 2022-07-04 14:58

Last modified: 2022-07-11 23:41

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.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian-3-8-3.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	85MB	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	-1525.112929
inchi	InChI=1S/C26H20B2O5.CH5N/c1-5-13-21(14-6-1)25-29-27(23-17-9-3-10-18-23)31-26(22-15-7-2-8-16-22)32-28(30-25,33-27)24-19-11-4-12-20-24;1-2/h1-20H;2H2,1H3
inchi	InChI=1S/C27H25B2NO5/c1-30-36-35-28(24-18-10-4-11-19-24)31-26(22-14-6-2-7-15-22)32-29(35,25-20-12-5-13-21-25)34-27(33-28)23-16-8-3-9-17-23/h2-21,30H,1H3
inchi	InChI=1S/C26H20B2O5.CH5N/c1-5-13-21(14-6-1)25-29-27(23-17-9-3-10-18-23)31-26(22-15-7-2-8-16-22)32-28(30-25,33-27)24-19-11-4-12-20-24;1-2/h1-20H;2H2,1H3
inchikey	JHVYWOBLJDVHHD-UHFFFAOYSA-N
inchikey	DOUCQUNEAACIQP-UHFFFAOYSA-N

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