TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.003 | 3.887 eV |
| ▸ | S2 | A' | 0.227 | 4.150 eV |
| ▸ | S3 | A' | 0.054 | 4.545 eV |
| ▸ | S4 | A' | 0.246 | 5.091 eV |
| ▸ | S5 | A" | 0.001 | 5.374 eV |
| ▸ | S6 | A' | 0.115 | 5.530 eV |
| ▸ | S7 | A' | 0.123 | 5.592 eV |
| ▸ | S8 | A" | 0.000 | 5.614 eV |
| ▸ | S9 | A' | 0.036 | 5.815 eV |
| ▸ | S10 | A' | 0.664 | 5.979 eV |
| ▸ | S11 | A" | 0.000 | 5.987 eV |
| ▸ | S12 | A' | 0.331 | 6.029 eV |
| ▸ | S13 | A' | 0.350 | 6.195 eV |
| ▸ | S14 | A' | 0.127 | 6.409 eV |
| ▸ | S15 | A' | 0.368 | 6.449 eV |
| ▸ | S16 | A" | 0.001 | 6.502 eV |
| ▸ | S17 | A' | 0.143 | 6.573 eV |
| ▸ | S18 | A" | 0.000 | 6.580 eV |
| ▸ | S19 | A" | 0.000 | 6.617 eV |
| ▸ | S20 | A' | 0.038 | 6.726 eV |
| ▸ | S21 | A' | 0.249 | 6.753 eV |
| ▸ | S22 | A" | 0.020 | 6.754 eV |
| ▸ | S23 | A' | 0.004 | 6.791 eV |
| ▸ | S24 | A' | 0.136 | 6.856 eV |
| ▸ | S25 | A" | 0.000 | 6.896 eV |
| ▸ | S26 | A' | 0.136 | 7.068 eV |
| ▸ | S27 | A" | 0.001 | 7.105 eV |
| ▸ | S28 | A' | 0.449 | 7.117 eV |
| ▸ | S29 | A" | 0.000 | 7.248 eV |
| ▸ | S30 | A' | 0.433 | 7.317 eV |
| ▸ | S31 | A" | 0.013 | 7.321 eV |
| ▸ | S32 | A" | 0.002 | 7.360 eV |
| ▸ | S33 | A' | 0.325 | 7.392 eV |
| ▸ | S34 | A" | 0.001 | 7.476 eV |
| ▸ | S35 | A" | 0.006 | 7.505 eV |
| ▸ | S36 | A' | 0.214 | 7.519 eV |
| ▸ | S37 | A' | 0.410 | 7.562 eV |
| ▸ | S38 | A" | 0.342 | 7.568 eV |
| ▸ | S39 | A" | 0.000 | 7.589 eV |
| ▸ | S40 | A' | 0.670 | 7.627 eV |
| ▸ | S41 | A" | 0.004 | 7.685 eV |
| ▸ | S42 | A' | 0.129 | 7.741 eV |
| ▸ | S43 | A" | 0.065 | 7.742 eV |
| ▸ | S44 | A' | 0.234 | 7.786 eV |
| ▸ | S45 | A" | 0.032 | 7.787 eV |
| ▸ | S46 | A" | 0.077 | 7.845 eV |
| ▸ | S47 | A' | 0.003 | 7.857 eV |
| ▸ | S48 | A' | 0.002 | 7.894 eV |
| ▸ | S49 | A" | 0.000 | 7.912 eV |
| ▸ | S50 | A" | 0.022 | 7.924 eV |
| ▸ | S51 | A" | 0.021 | 7.933 eV |
| ▸ | S52 | A' | 0.095 | 7.940 eV |
| ▸ | S53 | A" | 0.012 | 7.975 eV |
| ▸ | S54 | A' | 0.004 | 8.002 eV |
| ▸ | S55 | A" | 0.003 | 8.003 eV |
| ▸ | S56 | A' | 0.008 | 8.023 eV |
| ▸ | S57 | A' | 0.158 | 8.058 eV |
| ▸ | S58 | A" | 0.003 | 8.092 eV |
| ▸ | S59 | A" | 0.002 | 8.099 eV |
| ▸ | S60 | A" | 0.010 | 8.114 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23029.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:30:06
Added 2026-09-10 21:38:25
Legacy ID None
System
Full Name 1-Phenylfluoranthene
Short Name phenylfluoranthene
PubChem CID 14325074
Formula C22H14
Mass 278.4 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1738 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix