TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.022 | 2.576 eV |
| ▸ | S2 | A' | 0.004 | 3.908 eV |
| ▸ | S3 | A' | 0.122 | 4.996 eV |
| ▸ | S4 | A" | 0.000 | 5.088 eV |
| ▸ | S5 | A" | 0.000 | 5.349 eV |
| ▸ | S6 | A' | 0.038 | 5.509 eV |
| ▸ | S7 | A' | 0.033 | 5.527 eV |
| ▸ | S8 | A" | 0.000 | 5.642 eV |
| ▸ | S9 | A' | 1.578 | 5.670 eV |
| ▸ | S10 | A" | 0.002 | 6.014 eV |
| ▸ | S11 | A" | 0.000 | 6.123 eV |
| ▸ | S12 | A' | 0.072 | 6.323 eV |
| ▸ | S13 | A' | 0.784 | 6.413 eV |
| ▸ | S14 | A" | 0.000 | 6.444 eV |
| ▸ | S15 | A" | 0.000 | 6.492 eV |
| ▸ | S16 | A' | 0.018 | 6.539 eV |
| ▸ | S17 | A' | 0.002 | 6.618 eV |
| ▸ | S18 | A" | 0.002 | 6.814 eV |
| ▸ | S19 | A' | 0.069 | 6.843 eV |
| ▸ | S20 | A" | 0.003 | 6.956 eV |
| ▸ | S21 | A" | 0.000 | 7.006 eV |
| ▸ | S22 | A" | 0.002 | 7.059 eV |
| ▸ | S23 | A" | 0.000 | 7.216 eV |
| ▸ | S24 | A' | 0.943 | 7.309 eV |
| ▸ | S25 | A" | 0.011 | 7.360 eV |
| ▸ | S26 | A" | 0.000 | 7.462 eV |
| ▸ | S27 | A' | 0.162 | 7.554 eV |
| ▸ | S28 | A" | 0.394 | 7.617 eV |
| ▸ | S29 | A" | 0.059 | 7.719 eV |
| ▸ | S30 | A" | 0.011 | 7.774 eV |
| ▸ | S31 | A' | 0.524 | 7.787 eV |
| ▸ | S32 | A" | 0.097 | 7.796 eV |
| ▸ | S33 | A' | 0.002 | 7.875 eV |
| ▸ | S34 | A" | 0.034 | 7.876 eV |
| ▸ | S35 | A" | 0.018 | 7.903 eV |
| ▸ | S36 | A' | 0.013 | 7.915 eV |
| ▸ | S37 | A' | 0.015 | 7.949 eV |
| ▸ | S38 | A" | 0.002 | 7.957 eV |
| ▸ | S39 | A" | 0.030 | 7.973 eV |
| ▸ | S40 | A" | 0.007 | 8.031 eV |
| ▸ | S41 | A' | 0.048 | 8.040 eV |
| ▸ | S42 | A" | 0.025 | 8.045 eV |
| ▸ | S43 | A" | 0.002 | 8.110 eV |
| ▸ | S44 | A' | 0.030 | 8.120 eV |
| ▸ | S45 | A" | 0.005 | 8.134 eV |
| ▸ | S46 | A' | 0.048 | 8.187 eV |
| ▸ | S47 | A" | 0.002 | 8.254 eV |
| ▸ | S48 | A' | 0.106 | 8.255 eV |
| ▸ | S49 | A" | 0.011 | 8.285 eV |
| ▸ | S50 | A" | 0.004 | 8.303 eV |
| ▸ | S51 | A' | 0.051 | 8.478 eV |
| ▸ | S52 | A" | 0.000 | 8.483 eV |
| ▸ | S53 | A' | 0.003 | 8.544 eV |
| ▸ | S54 | A" | 0.008 | 8.556 eV |
| ▸ | S55 | A" | 0.011 | 8.582 eV |
| ▸ | S56 | A' | 0.042 | 8.608 eV |
| ▸ | S57 | A" | 0.000 | 8.621 eV |
| ▸ | S58 | A' | 0.122 | 8.646 eV |
| ▸ | S59 | A" | 0.000 | 8.678 eV |
| ▸ | S60 | A' | 0.016 | 8.701 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16773.66
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:33:39
Added 2026-09-10 20:05:27
Legacy ID None
System
Full Name 4-Phenylazulene
Short Name 4-phenylazulene
PubChem CID 13699002
Formula C16H12
Mass 204.3 u
Point Group Cs
Orientation xy
Aliases 4-Phenylazulen
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 |
|---|---|---|---|---|---|---|---|
| 1354 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix