DOI: 10.14469/hpc/11715 Metadata

Created: 2022-11-06 06:53

Last modified: 2022-11-07 16:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-29-6-3-4-4-5.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-29-6-3-4-4-5.log	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	20MB	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	-1773.828284
inchi	InChI=1S/C27H34BNO3.C7H6O2/c1-20(2)24-17-12-18-25(21(3)4)26(24)28(31-5,29-19-22-13-8-6-9-14-22)32-27(30)23-15-10-7-11-16-23;8-7(9)6-4-2-1-3-5-6/h6-18,20-21H,19,29H2,1-5H3;1-5H,(H,8,9)
inchi	InChI=1S/C34H40BNO5/c1-25(2)30-22-15-23-31(26(3)4)32(30)35(38-5)36(24-27-16-9-6-10-17-27)42-39-34(29-20-13-8-14-21-29)40-43-41(35)33(37)28-18-11-7-12-19-28/h6-23,25-26,36H,24H2,1-5H3
inchi	InChI=1S/C27H34BNO3.C7H6O2/c1-20(2)24-17-12-18-25(21(3)4)26(24)28(31-5,29-19-22-13-8-6-9-14-22)32-27(30)23-15-10-7-11-16-23;8-7(9)6-4-2-1-3-5-6/h6-18,20-21H,19,29H2,1-5H3;1-5H,(H,8,9)
inchikey	DBCPEFLDRCJBII-UHFFFAOYSA-N
inchikey	JZODBHMVOFKCFM-UHFFFAOYSA-N

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