DOI: 10.14469/hpc/11289 Metadata

Created: 2022-10-07 14:05

Last modified: 2022-10-07 16:29

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-14-3.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-14-3.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-14-3.fchk	28MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/11269	Nitroaryls- A less-toxic alternative to ozonolysis: modelling the final step to form carbonyls.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C7H5F3N2O3.2CH2O.2H2O/c8-7(9,10)4-1-5(11-13)3-6(2-4)12(14)15;2*1-2;;/h1-3,11,13H;2*1H2;2*1H2
inchi	InChI=1S/C7H4F3N2O3.2CH2O.H3O.H2O/c8-7(9,10)4-1-5(11-13)3-6(2-4)12(14)15;2*1-2;;/h1-3,11H;2*1H2;1H3;1H2
inchi	InChI=1S/C7H5F3N2O3.2CH2O.2H2O/c8-7(9,10)4-1-5(11-13)3-6(2-4)12(14)15;2*1-2;;/h1-3,11,13H;2*1H2;2*1H2
inchikey	STPQGCOSVSJFML-UHFFFAOYSA-N
inchikey	HZXSMIRTOPWFKC-UHFFFAOYSA-N
inchikey	STPQGCOSVSJFML-UHFFFAOYSA-N

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