Nitrosobenzene dimerisation, cis, C2 symmetry TS G = -722.928493 qh-G -722.924959 DG = 23.9 (exp 15.7) Stable wavefunction guess(mix)

DOI: 10.14469/hpc/15271 Metadata

Created: 2025-06-08 10:29

Last modified: 2025-06-10 07:38

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-13.gjf 1KB chemical/x-gaussian-input Gaussian input file
checkpoint-13.log 102KB chemical/x-gaussian-log Gaussian log file
checkpoint-13.fchk 26MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 33MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/15278 The mechanism of nitrosobenzene dimerisation

Subject Keywords

KeywordValue
inchi InChI=1S/C12H10N2O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
inchi InChI=1S/2C6H5NO/c2*8-7-6-4-2-1-3-5-6/h2*1-5H
inchi InChI=1S/C12H10N2O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
inchikey WHFNSVMCGRQIRC-UHFFFAOYSA-N
inchikey XEOPRWJHNRLJCG-UHFFFAOYSA-N
inchikey WHFNSVMCGRQIRC-UHFFFAOYSA-N

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