Updated Sandmeyer: R-N=N(+)=O replacing diazonium + Cyanide (-) via benzyne B3LYP+GD3+BJ/Def2-QZVPP G = -525.258962 DG = -2.07

DOI: 10.14469/hpc/15658 Metadata

Created: 2026-01-04 19:51

Last modified: 2026-01-06 16:11

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
nitroamine-benzyne-2-2-6-4-5.gjf 1KB chemical/x-gaussian-input Gaussian input file
nitroamine-benzyne-2-2-6-4-5.log 899KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 22MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 41MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -525.258962
inchi InChI=1S/C5H4N.CN.N2O/c1-2-4-6-5-3-1;1-2;1-2-3/h1-4H;;
inchikey NMGACSXFAKRTOY-UHFFFAOYSA-N

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