TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.012 | 2.447 eV |
| ▸ | S2 | — | 0.073 | 3.785 eV |
| ▸ | S3 | — | 0.048 | 4.876 eV |
| ▸ | S4 | — | 1.068 | 4.930 eV |
| ▸ | S5 | — | 0.038 | 5.055 eV |
| ▸ | S6 | — | 0.034 | 5.333 eV |
| ▸ | S7 | — | 0.005 | 5.495 eV |
| ▸ | S8 | — | 0.400 | 5.661 eV |
| ▸ | S9 | — | 0.038 | 5.851 eV |
| ▸ | S10 | — | 0.140 | 6.128 eV |
| ▸ | S11 | — | 0.409 | 6.196 eV |
| ▸ | S12 | — | 0.003 | 6.313 eV |
| ▸ | S13 | — | 0.081 | 6.452 eV |
| ▸ | S14 | — | 0.077 | 6.468 eV |
| ▸ | S15 | — | 0.282 | 6.648 eV |
| ▸ | S16 | — | 0.038 | 6.695 eV |
| ▸ | S17 | — | 0.018 | 6.811 eV |
| ▸ | S18 | — | 0.022 | 6.832 eV |
| ▸ | S19 | — | 0.050 | 6.838 eV |
| ▸ | S20 | — | 0.079 | 6.945 eV |
| ▸ | S21 | — | 0.046 | 6.960 eV |
| ▸ | S22 | — | 0.091 | 6.993 eV |
| ▸ | S23 | — | 0.308 | 7.239 eV |
| ▸ | S24 | — | 0.018 | 7.293 eV |
| ▸ | S25 | — | 0.199 | 7.309 eV |
| ▸ | S26 | — | 0.041 | 7.442 eV |
| ▸ | S27 | — | 0.020 | 7.504 eV |
| ▸ | S28 | — | 0.279 | 7.564 eV |
| ▸ | S29 | — | 0.187 | 7.628 eV |
| ▸ | S30 | — | 0.108 | 7.635 eV |
| ▸ | S31 | — | 0.356 | 7.719 eV |
| ▸ | S32 | — | 0.090 | 7.752 eV |
| ▸ | S33 | — | 0.209 | 7.782 eV |
| ▸ | S34 | — | 0.067 | 7.828 eV |
| ▸ | S35 | — | 0.126 | 7.883 eV |
| ▸ | S36 | — | 0.005 | 7.905 eV |
| ▸ | S37 | — | 0.001 | 7.916 eV |
| ▸ | S38 | — | 0.069 | 7.949 eV |
| ▸ | S39 | — | 0.003 | 7.959 eV |
| ▸ | S40 | — | 0.008 | 8.024 eV |
| ▸ | S41 | — | 0.029 | 8.042 eV |
| ▸ | S42 | — | 0.005 | 8.114 eV |
| ▸ | S43 | — | 0.000 | 8.124 eV |
| ▸ | S44 | — | 0.088 | 8.144 eV |
| ▸ | S45 | — | 0.036 | 8.166 eV |
| ▸ | S46 | — | 0.012 | 8.236 eV |
| ▸ | S47 | — | 0.003 | 8.253 eV |
| ▸ | S48 | — | 0.009 | 8.285 eV |
| ▸ | S49 | — | 0.047 | 8.342 eV |
| ▸ | S50 | — | 0.130 | 8.449 eV |
| ▸ | S51 | — | 0.024 | 8.482 eV |
| ▸ | S52 | — | 0.005 | 8.519 eV |
| ▸ | S53 | — | 0.024 | 8.574 eV |
| ▸ | S54 | — | 0.047 | 8.585 eV |
| ▸ | S55 | — | 0.038 | 8.599 eV |
| ▸ | S56 | — | 0.011 | 8.630 eV |
| ▸ | S57 | — | 0.034 | 8.704 eV |
| ▸ | S58 | — | 0.006 | 8.750 eV |
| ▸ | S59 | — | 0.010 | 8.822 eV |
| ▸ | S60 | — | 0.003 | 8.855 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16773.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:37:10
Added 2026-09-10 21:38:15
Legacy ID None
System
Full Name 1-Phenylazulene
Short Name phenylazulene
PubChem CID 11735857
Formula C16H12
Mass 204.3 u
Point Group C1
Orientation xy
Aliases 1-Phenyl-azulen
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 |
|---|---|---|---|---|---|---|---|
| 1737 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix