The mechanism of nitrosobenzene dimerisation
DOI: 10.14469/hpc/15278 Metadata
Created: 2025-06-10 07:34
Last modified: 2025-06-16 14:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/15270 | Nitrosobenzene dimerisation, cis, product, C2 G = -722.961765, qh-G -722.958540 DqH-G = +2.86 |
| 10.14469/hpc/15269 | Nitrosobenzene dimerisation, trans, product, C2, G = -722.959243 qh-G -722.955417 Dqh-G 4.82 |
| 10.14469/hpc/15268 | Nitrosobenzene dimerisation, cis, C2 symmetry TS G = -722.928493 qh-G -722.924959 DG = 23.9 (exp 15.7) |
| 10.14469/hpc/15267 | Nitrosobenzene, monomer, G = -361.484552 * 2 = -722.969104 qh-G (1M) = -361.481547 = -722.963094 |
| 10.14469/hpc/15277 | Nitrosobenzene dimerisation, cis, C2 symmetry TS G = -722.928493 qh-G -722.924959 DG = 23.9 (exp 15.7) IRC |
| 10.14469/hpc/15281 | Nitrosobenzene dimerisation, trans, C2 TS G = -722.922071, G = 4.02 |
| 10.14469/hpc/15276 | Nitrosobenzene dimerisation, cis, C2 symmetry TS G = -722.928493 qh-G -722.924959 DG = 23.9 (exp 15.7) guess(mix) G = -722.934400 DG = 21.8 gh-G -722.930769 Dqh-G 20.3 IRC reverse |
| 10.14469/hpc/15275 | Nitrosobenzene dimerisation, cis, C2 symmetry TS G = -722.928493 qh-G -722.924959 DG = 23.9 (exp 15.7) guess(mix) G = -722.934400 DG = 21.8 gh-G -722.930769 Dqh-G 20.3 IRC Forward |
| 10.14469/hpc/15273 | Nitrosobenzene dimerisation, cis, C2 symmetry TS G = -722.928493 qh-G -722.924959 DG = 23.9 (exp 15.7) guess(mix) G = -722.934400 DG = 21.8 gh-G -722.930769 Dqh-G 20.3 |
| 10.14469/hpc/15286 | Nitrosobenzene dimerisation, trans, C2 TS G = -722.922071, DG = +4.02 IRC Reverse |
| 10.14469/hpc/15274 | Nitrosobenzene dimerisation, cis, C2 symmetry TS G = -722.928493 qh-G -722.924959 DG = 23.9 (exp 15.7) NBO7 |
| 10.14469/hpc/15271 | Nitrosobenzene dimerisation, cis, C2 symmetry TS G = -722.928493 qh-G -722.924959 DG = 23.9 (exp 15.7) Stable wavefunction guess(mix) |
| 10.14469/hpc/15282 | Nitrosobenzene dimerisation, trans, C2 TS G = -722.922071, DG = +4.02 IRC Forward |
| 10.14469/hpc/15272 | Nitrosobenzene dimerisation, cis, C2 symmetry TS G = -722.928493 qh-G -722.924959 DG = 23.9 (exp 15.7) Stable wavefunction |