TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.013 | 2.354 eV |
| ▸ | S2 | A | 0.097 | 3.665 eV |
| ▸ | S3 | B | 0.076 | 4.736 eV |
| ▸ | S4 | A | 0.776 | 4.778 eV |
| ▸ | S5 | B | 0.711 | 4.910 eV |
| ▸ | S6 | A | 0.022 | 5.025 eV |
| ▸ | S7 | B | 0.003 | 5.038 eV |
| ▸ | S8 | A | 0.169 | 5.183 eV |
| ▸ | S9 | B | 0.033 | 5.482 eV |
| ▸ | S10 | A | 0.001 | 5.507 eV |
| ▸ | S11 | B | 0.177 | 5.540 eV |
| ▸ | S12 | A | 0.249 | 5.656 eV |
| ▸ | S13 | B | 0.033 | 5.747 eV |
| ▸ | S14 | A | 0.019 | 5.765 eV |
| ▸ | S15 | B | 0.014 | 5.792 eV |
| ▸ | S16 | B | 0.000 | 6.196 eV |
| ▸ | S17 | A | 0.010 | 6.244 eV |
| ▸ | S18 | A | 0.085 | 6.259 eV |
| ▸ | S19 | A | 0.099 | 6.287 eV |
| ▸ | S20 | B | 0.021 | 6.363 eV |
| ▸ | S21 | A | 0.209 | 6.401 eV |
| ▸ | S22 | B | 0.175 | 6.482 eV |
| ▸ | S23 | B | 0.412 | 6.581 eV |
| ▸ | S24 | B | 0.058 | 6.723 eV |
| ▸ | S25 | A | 0.029 | 6.732 eV |
| ▸ | S26 | B | 0.002 | 6.752 eV |
| ▸ | S27 | A | 0.068 | 6.772 eV |
| ▸ | S28 | A | 0.015 | 6.819 eV |
| ▸ | S29 | A | 0.000 | 6.827 eV |
| ▸ | S30 | B | 0.056 | 6.884 eV |
| ▸ | S31 | A | 0.117 | 6.961 eV |
| ▸ | S32 | B | 0.246 | 6.992 eV |
| ▸ | S33 | A | 0.000 | 6.995 eV |
| ▸ | S34 | A | 0.002 | 7.190 eV |
| ▸ | S35 | B | 0.001 | 7.273 eV |
| ▸ | S36 | B | 0.199 | 7.299 eV |
| ▸ | S37 | A | 0.084 | 7.448 eV |
| ▸ | S38 | A | 0.009 | 7.461 eV |
| ▸ | S39 | B | 0.021 | 7.514 eV |
| ▸ | S40 | A | 0.599 | 7.532 eV |
| ▸ | S41 | B | 0.270 | 7.589 eV |
| ▸ | S42 | B | 0.880 | 7.604 eV |
| ▸ | S43 | A | 0.112 | 7.655 eV |
| ▸ | S44 | B | 0.147 | 7.677 eV |
| ▸ | S45 | A | 0.170 | 7.715 eV |
| ▸ | S46 | B | 0.132 | 7.728 eV |
| ▸ | S47 | A | 0.000 | 7.756 eV |
| ▸ | S48 | B | 0.074 | 7.779 eV |
| ▸ | S49 | A | 0.000 | 7.812 eV |
| ▸ | S50 | B | 0.164 | 7.881 eV |
| ▸ | S51 | A | 0.008 | 7.883 eV |
| ▸ | S52 | B | 0.031 | 7.896 eV |
| ▸ | S53 | A | 0.000 | 7.898 eV |
| ▸ | S54 | B | 0.008 | 7.907 eV |
| ▸ | S55 | B | 0.002 | 7.966 eV |
| ▸ | S56 | A | 0.008 | 7.968 eV |
| ▸ | S57 | B | 0.029 | 8.003 eV |
| ▸ | S58 | B | 0.009 | 8.013 eV |
| ▸ | S59 | A | 0.003 | 8.031 eV |
| ▸ | S60 | A | 0.019 | 8.036 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23060.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:18:34
Added 2026-09-10 19:34:56
Legacy ID None
System
Full Name 1,3-Diphenylazulene
Short Name 1,3-diphenylazulene
PubChem CID 15445931
Formula C22H16
Mass 280.4 u
Point Group C2
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1182 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix