TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | A' | 0.409 | 3.752 eV |
| ▸ | S2 | A' | 0.001 | 3.823 eV |
| ▸ | S3 | A' | 0.039 | 4.632 eV |
| ▸ | S4 | A' | 0.055 | 4.935 eV |
| ▸ | S5 | A' | 0.497 | 5.023 eV |
| ▸ | S6 | A' | 0.280 | 5.127 eV |
| ▸ | S7 | A' | 0.073 | 5.322 eV |
| ▸ | S8 | A' | 0.148 | 5.372 eV |
| ▸ | S9 | A' | 1.062 | 5.483 eV |
| ▸ | S10 | A' | 0.327 | 5.726 eV |
| ▸ | S11 | A' | 0.084 | 5.948 eV |
| ▸ | S12 | A' | 0.048 | 6.285 eV |
| ▸ | S13 | A' | 0.157 | 6.391 eV |
| ▸ | S14 | A" | 0.000 | 6.399 eV |
| ▸ | S15 | A' | 0.243 | 6.485 eV |
| ▸ | S16 | A' | 0.074 | 6.620 eV |
| ▸ | S17 | A' | 0.057 | 6.653 eV |
| ▸ | S18 | A" | 0.000 | 6.706 eV |
| ▸ | S19 | A" | 0.000 | 6.773 eV |
| ▸ | S20 | A' | 0.537 | 6.824 eV |
| ▸ | S21 | A' | 0.449 | 6.834 eV |
| ▸ | S22 | A" | 0.001 | 6.838 eV |
| ▸ | S23 | A' | 0.034 | 6.910 eV |
| ▸ | S24 | A" | 0.002 | 7.014 eV |
| ▸ | S25 | A' | 0.198 | 7.139 eV |
| ▸ | S26 | A" | 0.000 | 7.222 eV |
| ▸ | S27 | A' | 0.040 | 7.257 eV |
| ▸ | S28 | A" | 0.000 | 7.355 eV |
| ▸ | S29 | A" | 0.000 | 7.368 eV |
| ▸ | S30 | A' | 0.394 | 7.393 eV |
| ▸ | S31 | A" | 0.000 | 7.452 eV |
| ▸ | S32 | A' | 0.075 | 7.498 eV |
| ▸ | S33 | A" | 0.000 | 7.596 eV |
| ▸ | S34 | A' | 0.320 | 7.617 eV |
| ▸ | S35 | A" | 0.001 | 7.640 eV |
| ▸ | S36 | A" | 0.000 | 7.681 eV |
| ▸ | S37 | A' | 0.162 | 7.764 eV |
| ▸ | S38 | A" | 0.000 | 7.794 eV |
| ▸ | S39 | A" | 0.002 | 7.820 eV |
| ▸ | S40 | A' | 0.165 | 7.822 eV |
| ▸ | S41 | A" | 0.000 | 7.837 eV |
| ▸ | S42 | A" | 0.000 | 7.904 eV |
| ▸ | S43 | A' | 0.500 | 7.946 eV |
| ▸ | S44 | A" | 0.000 | 7.952 eV |
| ▸ | S45 | A" | 0.000 | 8.015 eV |
| ▸ | S46 | A' | 0.021 | 8.019 eV |
| ▸ | S47 | A" | 0.000 | 8.037 eV |
| ▸ | S48 | A' | 0.144 | 8.052 eV |
| ▸ | S49 | A' | 0.066 | 8.061 eV |
| ▸ | S50 | A" | 0.005 | 8.082 eV |
| ▸ | S51 | A" | 0.000 | 8.097 eV |
| ▸ | S52 | A" | 0.000 | 8.172 eV |
| ▸ | S53 | A' | 0.100 | 8.227 eV |
| ▸ | S54 | A' | 0.257 | 8.353 eV |
| ▸ | S55 | A" | 0.002 | 8.360 eV |
| ▸ | S56 | A" | 0.002 | 8.372 eV |
| ▸ | S57 | A" | 0.006 | 8.437 eV |
| ▸ | S58 | A' | 0.077 | 8.467 eV |
| ▸ | S59 | A" | 0.008 | 8.471 eV |
| ▸ | S60 | A' | 0.000 | 8.542 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23624.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:18:59
Legacy ID None
System
Full Name 8-Fluorobenzo[a]pyrene
Short Name 8-fluorobenzo(a)pyrene
Formula C20H11F
Mass 270.3 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 |
|---|---|---|---|---|---|---|---|
| 1418 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix