TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.011 | 2.479 eV |
| ▸ | S2 | — | 0.000 | 2.872 eV |
| ▸ | S3 | — | 0.870 | 3.474 eV |
| ▸ | S4 | — | 0.016 | 4.195 eV |
| ▸ | S5 | — | 0.585 | 4.200 eV |
| ▸ | S6 | — | 0.085 | 4.474 eV |
| ▸ | S7 | — | 0.001 | 4.805 eV |
| ▸ | S8 | — | 0.180 | 5.190 eV |
| ▸ | S9 | — | 0.000 | 5.276 eV |
| ▸ | S10 | — | 0.075 | 5.428 eV |
| ▸ | S11 | — | 0.822 | 5.645 eV |
| ▸ | S12 | — | 0.058 | 5.811 eV |
| ▸ | S13 | — | 0.073 | 5.824 eV |
| ▸ | S14 | — | 0.088 | 5.915 eV |
| ▸ | S15 | — | 0.000 | 6.031 eV |
| ▸ | S16 | — | 0.000 | 6.187 eV |
| ▸ | S17 | — | 0.000 | 6.403 eV |
| ▸ | S18 | — | 0.006 | 6.411 eV |
| ▸ | S19 | — | 0.000 | 6.540 eV |
| ▸ | S20 | — | 0.437 | 6.583 eV |
| ▸ | S21 | — | 0.001 | 6.646 eV |
| ▸ | S22 | — | 0.274 | 6.672 eV |
| ▸ | S23 | — | 0.133 | 6.717 eV |
| ▸ | S24 | — | 0.000 | 6.752 eV |
| ▸ | S25 | — | 0.000 | 6.785 eV |
| ▸ | S26 | — | 0.003 | 6.907 eV |
| ▸ | S27 | — | 0.214 | 6.959 eV |
| ▸ | S28 | — | 0.000 | 7.102 eV |
| ▸ | S29 | — | 0.001 | 7.246 eV |
| ▸ | S30 | — | 0.125 | 7.270 eV |
| ▸ | S31 | — | 0.094 | 7.296 eV |
| ▸ | S32 | — | 0.000 | 7.408 eV |
| ▸ | S33 | — | 0.177 | 7.436 eV |
| ▸ | S34 | — | 0.007 | 7.465 eV |
| ▸ | S35 | — | 0.001 | 7.477 eV |
| ▸ | S36 | — | 0.000 | 7.563 eV |
| ▸ | S37 | — | 0.001 | 7.570 eV |
| ▸ | S38 | — | 0.076 | 7.580 eV |
| ▸ | S39 | — | 0.001 | 7.607 eV |
| ▸ | S40 | — | 0.000 | 7.684 eV |
| ▸ | S41 | — | 0.002 | 7.716 eV |
| ▸ | S42 | — | 0.173 | 7.796 eV |
| ▸ | S43 | — | 0.189 | 7.867 eV |
| ▸ | S44 | — | 0.001 | 7.869 eV |
| ▸ | S45 | — | 0.000 | 7.990 eV |
| ▸ | S46 | — | 0.006 | 7.998 eV |
| ▸ | S47 | — | 0.005 | 8.033 eV |
| ▸ | S48 | — | 0.007 | 8.055 eV |
| ▸ | S49 | — | 0.012 | 8.077 eV |
| ▸ | S50 | — | 0.000 | 8.103 eV |
| ▸ | S51 | — | 0.004 | 8.122 eV |
| ▸ | S52 | — | 0.183 | 8.131 eV |
| ▸ | S53 | — | 0.260 | 8.202 eV |
| ▸ | S54 | — | 0.000 | 8.238 eV |
| ▸ | S55 | — | 0.001 | 8.258 eV |
| ▸ | S56 | — | 0.368 | 8.272 eV |
| ▸ | S57 | — | 0.001 | 8.285 eV |
| ▸ | S58 | — | 0.095 | 8.353 eV |
| ▸ | S59 | — | 0.024 | 8.393 eV |
| ▸ | S60 | — | 0.047 | 8.436 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19752.58
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:56:18
Added 2026-09-11 07:59:04
Legacy ID None
System
Full Name Azulen-1-yl(phenyl)diazene
Short Name 1-(1-azulenyl)-2-phenyldiazene
PubChem CID 3666713
Formula C16H12N2
Mass 232.3 u
Point Group C1
Orientation xz
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1761 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix