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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaiussian 16 calculations
Member of collection / collaboration
DOI | Description |
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10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
DOI | Description |
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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 |