Nitrosobenzene dimerisation, trans, C2 TS G = -722.922071, DG = +4.02 IRC Forward

DOI: 10.14469/hpc/15282 Metadata

Created: 2025-06-15 15:53

Last modified: 2025-06-16 15:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Nitrosobenzene-dimer-trans-c2-TS-4-4-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
Nitrosobenzene-dimer-trans-c2-TS-4-4-2.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 27MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 41MB chemical/x-rawbinaryarray Raw Binary Array File
Trans-1e.svg 141KB image/svg+xml IRC Energy
trans_NN.svg 139KB image/svg+xml IRC N-N bond length
trans.gif 4MB image/gif IRC Animation

Member of collection / collaboration

DOIDescription
10.14469/hpc/15278 The mechanism of nitrosobenzene dimerisation

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/15286 Reverse IRC

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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