TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.137 | 3.638 eV |
| ▸ | S2 | — | 0.130 | 3.772 eV |
| ▸ | S3 | — | 0.027 | 4.545 eV |
| ▸ | S4 | — | 0.367 | 4.676 eV |
| ▸ | S5 | — | 0.211 | 4.725 eV |
| ▸ | S6 | — | 0.671 | 4.877 eV |
| ▸ | S7 | — | 0.071 | 5.002 eV |
| ▸ | S8 | — | 0.130 | 5.115 eV |
| ▸ | S9 | — | 0.104 | 5.241 eV |
| ▸ | S10 | — | 0.290 | 5.335 eV |
| ▸ | S11 | — | 0.225 | 5.406 eV |
| ▸ | S12 | — | 0.091 | 5.624 eV |
| ▸ | S13 | — | 0.119 | 5.705 eV |
| ▸ | S14 | — | 0.186 | 5.890 eV |
| ▸ | S15 | — | 0.324 | 5.984 eV |
| ▸ | S16 | — | 0.133 | 6.092 eV |
| ▸ | S17 | — | 0.087 | 6.277 eV |
| ▸ | S18 | — | 0.025 | 6.388 eV |
| ▸ | S19 | — | 0.008 | 6.451 eV |
| ▸ | S20 | — | 0.051 | 6.530 eV |
| ▸ | S21 | — | 0.009 | 6.550 eV |
| ▸ | S22 | — | 0.083 | 6.574 eV |
| ▸ | S23 | — | 0.008 | 6.654 eV |
| ▸ | S24 | — | 0.063 | 6.692 eV |
| ▸ | S25 | — | 0.360 | 6.730 eV |
| ▸ | S26 | — | 0.014 | 6.765 eV |
| ▸ | S27 | — | 0.039 | 6.828 eV |
| ▸ | S28 | — | 0.220 | 6.908 eV |
| ▸ | S29 | — | 0.506 | 6.943 eV |
| ▸ | S30 | — | 0.006 | 6.969 eV |
| ▸ | S31 | — | 0.656 | 7.000 eV |
| ▸ | S32 | — | 0.345 | 7.094 eV |
| ▸ | S33 | — | 0.144 | 7.142 eV |
| ▸ | S34 | — | 0.075 | 7.151 eV |
| ▸ | S35 | — | 0.081 | 7.184 eV |
| ▸ | S36 | — | 0.072 | 7.207 eV |
| ▸ | S37 | — | 0.020 | 7.244 eV |
| ▸ | S38 | — | 0.287 | 7.282 eV |
| ▸ | S39 | — | 0.077 | 7.330 eV |
| ▸ | S40 | — | 0.007 | 7.348 eV |
| ▸ | S41 | — | 0.092 | 7.421 eV |
| ▸ | S42 | — | 0.134 | 7.449 eV |
| ▸ | S43 | — | 0.012 | 7.470 eV |
| ▸ | S44 | — | 0.110 | 7.480 eV |
| ▸ | S45 | — | 0.013 | 7.488 eV |
| ▸ | S46 | — | 0.166 | 7.545 eV |
| ▸ | S47 | — | 0.027 | 7.618 eV |
| ▸ | S48 | — | 0.011 | 7.648 eV |
| ▸ | S49 | — | 0.115 | 7.669 eV |
| ▸ | S50 | — | 0.014 | 7.702 eV |
| ▸ | S51 | — | 0.007 | 7.724 eV |
| ▸ | S52 | — | 0.017 | 7.735 eV |
| ▸ | S53 | — | 0.028 | 7.745 eV |
| ▸ | S54 | — | 0.030 | 7.782 eV |
| ▸ | S55 | — | 0.061 | 7.815 eV |
| ▸ | S56 | — | 0.010 | 7.841 eV |
| ▸ | S57 | — | 0.001 | 7.867 eV |
| ▸ | S58 | — | 0.005 | 7.896 eV |
| ▸ | S59 | — | 0.022 | 7.901 eV |
| ▸ | S60 | — | 0.028 | 7.948 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27804.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:19:06
Added 2026-09-10 19:32:46
Legacy ID None
System
Full Name 13-Fluorodibenzo[a,l]pyrene
Short Name 13-fluorodibenzo[a,l]pyrene
PubChem CID 129734020
Formula C24H13F
Mass 320.4 u
Point Group C1
Orientation xy
Aliases 20-fluorohexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{17,22}]tetracosa-1(22),2,4,6,8,10,12(24),13,15(23),16,18,20-dodecaene
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 |
|---|---|---|---|---|---|---|---|
| 1172 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix