TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.002 | 3.828 eV |
| ▸ | S2 | — | 0.202 | 4.119 eV |
| ▸ | S3 | — | 0.033 | 4.441 eV |
| ▸ | S4 | — | 0.141 | 5.005 eV |
| ▸ | S5 | — | 1.327 | 5.245 eV |
| ▸ | S6 | — | 0.002 | 5.287 eV |
| ▸ | S7 | — | 0.021 | 5.490 eV |
| ▸ | S8 | — | 0.293 | 5.595 eV |
| ▸ | S9 | — | 0.208 | 5.780 eV |
| ▸ | S10 | — | 0.011 | 5.934 eV |
| ▸ | S11 | — | 0.262 | 6.032 eV |
| ▸ | S12 | — | 0.317 | 6.122 eV |
| ▸ | S13 | — | 0.017 | 6.242 eV |
| ▸ | S14 | — | 0.031 | 6.367 eV |
| ▸ | S15 | — | 0.185 | 6.437 eV |
| ▸ | S16 | — | 0.008 | 6.515 eV |
| ▸ | S17 | — | 0.017 | 6.565 eV |
| ▸ | S18 | — | 0.313 | 6.575 eV |
| ▸ | S19 | — | 0.147 | 6.702 eV |
| ▸ | S20 | — | 0.100 | 6.778 eV |
| ▸ | S21 | — | 0.118 | 6.864 eV |
| ▸ | S22 | — | 0.106 | 6.896 eV |
| ▸ | S23 | — | 0.394 | 6.953 eV |
| ▸ | S24 | — | 0.023 | 7.078 eV |
| ▸ | S25 | — | 0.668 | 7.107 eV |
| ▸ | S26 | — | 0.000 | 7.118 eV |
| ▸ | S27 | — | 0.092 | 7.186 eV |
| ▸ | S28 | — | 0.000 | 7.227 eV |
| ▸ | S29 | — | 0.001 | 7.288 eV |
| ▸ | S30 | — | 0.004 | 7.301 eV |
| ▸ | S31 | — | 0.002 | 7.342 eV |
| ▸ | S32 | — | 0.012 | 7.354 eV |
| ▸ | S33 | — | 0.049 | 7.389 eV |
| ▸ | S34 | — | 0.024 | 7.475 eV |
| ▸ | S35 | — | 0.010 | 7.501 eV |
| ▸ | S36 | — | 0.062 | 7.563 eV |
| ▸ | S37 | — | 0.033 | 7.593 eV |
| ▸ | S38 | — | 0.050 | 7.626 eV |
| ▸ | S39 | — | 0.078 | 7.649 eV |
| ▸ | S40 | — | 0.004 | 7.679 eV |
| ▸ | S41 | — | 0.246 | 7.692 eV |
| ▸ | S42 | — | 0.321 | 7.748 eV |
| ▸ | S43 | — | 0.070 | 7.752 eV |
| ▸ | S44 | — | 0.024 | 7.780 eV |
| ▸ | S45 | — | 0.103 | 7.790 eV |
| ▸ | S46 | — | 0.048 | 7.829 eV |
| ▸ | S47 | — | 0.071 | 7.886 eV |
| ▸ | S48 | — | 0.028 | 7.921 eV |
| ▸ | S49 | — | 0.003 | 7.947 eV |
| ▸ | S50 | — | 0.037 | 7.953 eV |
| ▸ | S51 | — | 0.011 | 7.979 eV |
| ▸ | S52 | — | 0.038 | 8.024 eV |
| ▸ | S53 | — | 0.020 | 8.028 eV |
| ▸ | S54 | — | 0.002 | 8.045 eV |
| ▸ | S55 | — | 0.211 | 8.083 eV |
| ▸ | S56 | — | 0.048 | 8.089 eV |
| ▸ | S57 | — | 0.043 | 8.107 eV |
| ▸ | S58 | — | 0.011 | 8.132 eV |
| ▸ | S59 | — | 0.005 | 8.185 eV |
| ▸ | S60 | — | 0.020 | 8.201 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23029.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:40:44
Added 2026-09-10 19:45:42
Legacy ID None
System
Full Name 2-Phenylfluoranthene
Short Name 2-phenylfluoranthene
PubChem CID 53424817
Formula C22H14
Mass 278.4 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1247 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix