DOI: 10.14469/hpc/11455 Metadata

Created: 2022-10-17 07:29

Last modified: 2022-10-18 09:11

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-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-5-6-2-2-3-4-2-8-2-2.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian-2-2-2-2-9-2-2-4-2-2-2-9-9-2-8-2-2-5-11-4-5-6-2-2-3-4-2-8-2-2.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	172MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	0	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	288MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/10353	Amidation

Subject Keywords

Keyword	Value
Gibbs_Energy	-2341.969173
inchi	InChI=1S/C27H25B2NO9.C7H6O2.CH5N/c1-30-27(19-12-6-3-7-13-19)37-28(24-20(31)14-8-15-21(24)32)39-29(38-27,25-22(33)16-9-17-23(25)34)36-26(35)18-10-4-2-5-11-18;8-7(9)6-4-2-1-3-5-6;1-2/h2-17,30-34,38H,1H3;1-5H,(H,8,9);2H2,1H3/t27-;;/m1../s1
inchikey	RJISBMVJGYTRRD-KFSCGDPASA-N

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