The even more mysterious N≡N triple bond in nitric oxide dimer.
DOI: 10.14469/hpc/15480 Metadata
Created: 2025-08-16 16:23
Last modified: 2025-08-20 13:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gajssian 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/15479 | N2O2 as strong dimer TS as biradical TS from biradical to NN triple bond? IRC Reverse |
| 10.14469/hpc/15477 | N2O2 as strong dimer TS as trans biradical, TS from biradical to NN triple bond. |
| 10.14469/hpc/15475 | N2O2 as strong dimer triplet state G = -259.808649 DG 16.5 |
| 10.14469/hpc/15472 | Nitric oxide monomer, G = -129.917471 *2 = -259.834942 |
| 10.14469/hpc/15468 | N2O2 as strong dimer? bent NEDA 0 1 0 2 0 -2 Total Interaction (E) : 4.520 Wiberg NN bond index 1.0072 NN stretch 2604 cm-1 |
| 10.14469/hpc/15473 | N2O2 as strong dimer? bent NEDA 0 1 0 4 0 -4 Total Interaction (E) : -247.075 |
| 10.14469/hpc/15481 | N2O2 as strong dimer TS as biradical TS from biradical to NN triple bond? IRC Reverse cis isomer, G = -259.785500 |
| 10.14469/hpc/15482 | N2O2 as strong dimer TS as biradical TS from biradical to NN triple bond? IRC Forward cis isomer G = -259.785500 |
| 10.14469/hpc/15483 | N2O2 as strong dimer TS as biradical cis, G = -259.785500 |
| 10.14469/hpc/15478 | N2O2 as strong dimer TS as biradical TS from trans biradical to NN triple bond? IRC Forward |
| 10.14469/hpc/15467 | N2O2 as strong dimer? bent G = -259.796140 |
| 10.14469/hpc/15476 | N2O2 as strong dimer singlet trans biradical state G = -259.807165 |
| 10.14469/hpc/15485 | N2O2 as strong dimer triplet biradical state RP to dissociation TS? IRC Forward |
| 10.14469/hpc/15488 | N2O2 as strong dimer triplet biradical state RP to dissociation TS? IRC Reverse |
| 10.14469/hpc/15474 | N2O2 as strong dimer? G = -259.796140, STABLE wavefunction! |