TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.020 | 3.947 eV |
| ▸ | S2 | A' | 0.034 | 4.160 eV |
| ▸ | S3 | A' | 0.287 | 4.208 eV |
| ▸ | S4 | A' | 0.219 | 4.793 eV |
| ▸ | S5 | A' | 0.215 | 5.089 eV |
| ▸ | S6 | A' | 0.306 | 5.226 eV |
| ▸ | S7 | A' | 0.806 | 5.509 eV |
| ▸ | S8 | A' | 0.060 | 5.691 eV |
| ▸ | S9 | A' | 0.267 | 5.765 eV |
| ▸ | S10 | A' | 0.998 | 5.995 eV |
| ▸ | S11 | A' | 0.020 | 6.178 eV |
| ▸ | S12 | A' | 0.091 | 6.298 eV |
| ▸ | S13 | A' | 0.181 | 6.413 eV |
| ▸ | S14 | A" | 0.000 | 6.533 eV |
| ▸ | S15 | A' | 0.174 | 6.548 eV |
| ▸ | S16 | A' | 0.049 | 6.646 eV |
| ▸ | S17 | A' | 0.101 | 6.685 eV |
| ▸ | S18 | A' | 0.164 | 6.743 eV |
| ▸ | S19 | A" | 0.000 | 6.751 eV |
| ▸ | S20 | A' | 0.250 | 6.857 eV |
| ▸ | S21 | A' | 0.071 | 6.963 eV |
| ▸ | S22 | A' | 0.401 | 7.172 eV |
| ▸ | S23 | A" | 0.000 | 7.227 eV |
| ▸ | S24 | A" | 0.000 | 7.251 eV |
| ▸ | S25 | A" | 0.001 | 7.264 eV |
| ▸ | S26 | A" | 0.001 | 7.277 eV |
| ▸ | S27 | A' | 0.061 | 7.338 eV |
| ▸ | S28 | A' | 0.022 | 7.431 eV |
| ▸ | S29 | A" | 0.001 | 7.431 eV |
| ▸ | S30 | A" | 0.000 | 7.455 eV |
| ▸ | S31 | A' | 0.026 | 7.495 eV |
| ▸ | S32 | A" | 0.001 | 7.513 eV |
| ▸ | S33 | A' | 0.040 | 7.595 eV |
| ▸ | S34 | A" | 0.001 | 7.658 eV |
| ▸ | S35 | A' | 0.520 | 7.696 eV |
| ▸ | S36 | A" | 0.000 | 7.713 eV |
| ▸ | S37 | A" | 0.004 | 7.745 eV |
| ▸ | S38 | A" | 0.002 | 7.751 eV |
| ▸ | S39 | A" | 0.001 | 7.799 eV |
| ▸ | S40 | A" | 0.000 | 7.846 eV |
| ▸ | S41 | A' | 0.093 | 7.860 eV |
| ▸ | S42 | A' | 0.003 | 7.910 eV |
| ▸ | S43 | A" | 0.000 | 7.931 eV |
| ▸ | S44 | A' | 0.297 | 7.953 eV |
| ▸ | S45 | A" | 0.000 | 8.051 eV |
| ▸ | S46 | A" | 0.000 | 8.087 eV |
| ▸ | S47 | A" | 0.003 | 8.115 eV |
| ▸ | S48 | A" | 0.000 | 8.137 eV |
| ▸ | S49 | A' | 0.209 | 8.139 eV |
| ▸ | S50 | A" | 0.001 | 8.180 eV |
| ▸ | S51 | A" | 0.000 | 8.210 eV |
| ▸ | S52 | A' | 0.071 | 8.225 eV |
| ▸ | S53 | A' | 0.001 | 8.305 eV |
| ▸ | S54 | A" | 0.001 | 8.309 eV |
| ▸ | S55 | A" | 0.008 | 8.358 eV |
| ▸ | S56 | A" | 0.000 | 8.407 eV |
| ▸ | S57 | A' | 0.045 | 8.446 eV |
| ▸ | S58 | A" | 0.000 | 8.453 eV |
| ▸ | S59 | A' | 0.076 | 8.483 eV |
| ▸ | S60 | A" | 0.000 | 8.485 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23624.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:40:33
Added 2026-09-10 20:37:55
Legacy ID None
System
Full Name 6-Fluorobenz[e]acephenanthrylene
Short Name CID147907
PubChem CID 147907
Formula C20H11F
Mass 270.3 u
Point Group Cs
Orientation xy
Aliases
6-Fluorobenzo[e]acephenanthrylene
Benz(e)acephenanthrylene, 6-fluoro-
Benz[e]acephenanthrylene, 6-fluoro-
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 |
|---|---|---|---|---|---|---|---|
| 1496 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix