Hydrogenating the even more mysterious N≡N triple bond in a nitric oxide dimer.
DOI: 10.14469/hpc/15516 Metadata
Created: 2025-08-25 09:02
Last modified: 2025-08-25 17:06
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/15514 | N2H4 G = -111.858789 (N2 + 2H2 =-111.902052, overall DG = +27.15; N2H2 +H2 = -111.825138, 2nd step DG -21.12; +48.26 - 21.12= +27.15 |
| 10.14469/hpc/15513 | N2O2H4+PT G= -262.214727 ( -259.796140 + 2H2= -262.152506, DG = -39.04; N2O4H2 + H2 =-262.228852, 2nd step +8.86 overall DG = -39.04 |
| 10.14469/hpc/15512 | N2O2H2+PT, G -261.050669 ( G = -259.796140 + H2=-260.974323) 1st step DG = -47.91 |
| 10.14469/hpc/15511 | N2 G -= -109.545686 |
| 10.14469/hpc/15506 | N2O2H4 G -262.184721 ( G = -259.796140 + 2H2= -262.152506) DG = -20.21 |
| 10.14469/hpc/15505 | H2 G = -1.178183 |
| 10.14469/hpc/15518 | NH3*2 = -56.556154*2 -113.112308 (N2 + 3H2 = -113.080235) DG TZVPP DG = -20.1 |
| 10.14469/hpc/15519 | NH3*2 = -56.560409*2 -113.120818 (N2 + 3H2 = -113.088109) DG QZVPP DF = -20.5 |
| 10.14469/hpc/15520 | H2, Def2-QZVPP, G = -1.178846 3H2 = -3.536538, H = -1.164055, 3H2, H = -3.492165 |
| 10.14469/hpc/15521 | N2H2, Def-QZVPP, G =-110.653563 (N2 + H2 = -110.730417 ) First step DG = +48.23 |
| 10.14469/hpc/15510 | N2H2 G =-110.646955 (N2 + H2 = -110.723869) First step DG = +48.26 |
| 10.14469/hpc/15517 | N2, Def2-QZVPP, G = -109.551571 |
| 10.14469/hpc/15507 | N2O2H2, G -261.016126 ( G = -259.796140 + H2=-260.974323) DG = -26.32 |
| 10.14469/hpc/15509 | N2H4 G = -111.859411 (N2 + 2H2 =-111.902052, overall DG = +26.76; N2H2 +H2 = -111.825138, 2nd step DG -21.51; +48.26 - 21.51 = +26.7 |