DOI: 10.14469/hpc/11380 Metadata

Created: 2022-10-11 16:06

Last modified: 2022-10-12 07:33

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-23-10-3-6.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-23-10-3-6.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-23.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10513	Project Amide.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C10H16BNO3.C2H4O2/c1-10(13,12-2)15-11(14-3)9-7-5-4-6-8-9;1-2(3)4/h4-8H,12H2,1-3H3;1H3,(H,3,4)/t10-;/m0./s1
inchi	InChI=1S/C12H20BNO5/c1-10-17-21-14(3)11(2,15)19(22-18-10)13(16-4)12(20-14)8-6-5-7-9-12/h5-9H,1-4H3/t11-/m0/s1
inchi	InChI=1S/C10H16BNO3.C2H4O2/c1-10(13,12-2)15-11(14-3)9-7-5-4-6-8-9;1-2(3)4/h4-8H,12H2,1-3H3;1H3,(H,3,4)/t10-;/m0./s1
inchikey	FWDWAJZNPWMXNO-PPHPATTJSA-N
inchikey	ANZXADBUXLGKKV-NSHDSACASA-N
inchikey	FWDWAJZNPWMXNO-PPHPATTJSA-N

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