DOI: 10.14469/hpc/10571 Metadata

Created: 2022-06-03 06:51

Last modified: 2022-06-03 14:26

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-11.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian-11.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	79MB	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	-1466.591207
inchi	InChI=1S/C16H16B2O5.C2H4O2.2CH5N/c1-13-19-17(15-9-5-3-6-10-15)21-14(2)22-18(20-13,23-17)16-11-7-4-8-12-16;1-2(3)4;2*1-2/h3-12H,1-2H3;1H3,(H,3,4);2*2H2,1H3
inchi	InChI=1S/C20H30B2N2O7/c1-16-25-21(19-12-8-6-9-13-19)27-17(2)28-22(26-16,20-14-10-7-11-15-20)31(21)34-23(4)32-29-18(3)30-33-24(5)35(31)34/h6-15,23H,1-5H3
inchi	InChI=1S/C16H16B2O5.C2H4O2.2CH5N/c1-13-19-17(15-9-5-3-6-10-15)21-14(2)22-18(20-13,23-17)16-11-7-4-8-12-16;1-2(3)4;2*1-2/h3-12H,1-2H3;1H3,(H,3,4);2*2H2,1H3
inchikey	NGSDTUJSBCQRHT-UHFFFAOYSA-N
inchikey	MPJNIDJXBJBTKP-UHFFFAOYSA-N

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