The mysterious N=N double bond in nitrosobenzene dimer.

DOI: 10.14469/hpc/15455 Metadata

Created: 2025-08-11 10:24

Last modified: 2025-08-12 16:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaiussian 16 calculations

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Members

DOIDescription
10.14469/hpc/15444 Nitrosobenzene dimer NEDA=2, 0,1 0,1 0,1 Total Interaction (E) : -27.564
10.14469/hpc/15448 Gaussian 16 (C01) Thionitrosobenzene monomer G = -684.475973
10.14469/hpc/15450 Thionitrosobenzene dimer G = -1368.956623 DG = -2.93 NEDA=2 0,1 0,1 0,1 Total Interaction (E) : -37.275
10.14469/hpc/15453 cis-1,2-diphenylethene NEDA 0,1 0,3 0,-3 Total Interaction (E) : -173.567
10.14469/hpc/15445 Nitrosobenzene dimer, NEDA=2 0,1 0,3 0,-3 Total Interaction (E) : -48.063
10.14469/hpc/15446 Nitrosobenzene dimer NEDA=2, 0,1 0,1 0,1 Total Interaction (E) : -27.564 SaveNBOs
10.14469/hpc/15449 Thionitrosobenzene dimer G = -1368.956623 DG = -2.93
10.14469/hpc/15452 cis-1,2-diphenylethene NEDA 0,1 0,1 0,1 Total Interaction (E) : -323.179
10.14469/hpc/15267 Nitrosobenzene, monomer, E =- 361.552413044, 2E = -723.10482609, G = -361.484552 * 2 = -722.969104 qh-G (1M) = -361.481547 = -722.963094. DE -12.1 for dimerisation

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