DOI: 10.14469/hpc/10527 Metadata

Created: 2022-05-25 16:15

Last modified: 2022-05-27 06:44

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
gaussian-3-8-3.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian-3-8-3.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/10353	Amidation

Subject Keywords

Keyword	Value
Gibbs_Energy	-2041.931468
inchi	InChI=1S/C26H20B2O5.C7H6O2.2CH5N/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;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-20H;1-5H,(H,8,9);2*2H2,1H3
inchi	InChI=1S/C35H36B2N2O7/c1-38-47-44-35(30-22-12-5-13-23-30)45-48-39(2)49-46-36(31-24-14-6-15-25-31)40-33(28-18-8-3-9-19-28)41-37(46,32-26-16-7-17-27-32)43-34(42-36)29-20-10-4-11-21-29/h3-27,38-39H,1-2H3
inchi	InChI=1S/C26H20B2O5.C7H6O2.2CH5N/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;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-20H;1-5H,(H,8,9);2*2H2,1H3
inchikey	ZEEVUZIBWDUWRB-UHFFFAOYSA-N
inchikey	UOVGDBKKKPRDBJ-UHFFFAOYSA-N

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