TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.053 | 4.045 eV |
| ▸ | S2 | A' | 0.311 | 4.108 eV |
| ▸ | S3 | A' | 0.059 | 4.221 eV |
| ▸ | S4 | A' | 0.109 | 4.865 eV |
| ▸ | S5 | A' | 0.229 | 5.118 eV |
| ▸ | S6 | A' | 0.361 | 5.216 eV |
| ▸ | S7 | A' | 0.359 | 5.529 eV |
| ▸ | S8 | A' | 0.120 | 5.667 eV |
| ▸ | S9 | A' | 0.742 | 5.807 eV |
| ▸ | S10 | A' | 0.870 | 6.051 eV |
| ▸ | S11 | A' | 0.096 | 6.248 eV |
| ▸ | S12 | A' | 0.065 | 6.301 eV |
| ▸ | S13 | A' | 0.271 | 6.441 eV |
| ▸ | S14 | A" | 0.000 | 6.531 eV |
| ▸ | S15 | A' | 0.251 | 6.560 eV |
| ▸ | S16 | A' | 0.043 | 6.656 eV |
| ▸ | S17 | A' | 0.046 | 6.664 eV |
| ▸ | S18 | A' | 0.114 | 6.782 eV |
| ▸ | S19 | A" | 0.001 | 6.784 eV |
| ▸ | S20 | A' | 0.083 | 6.892 eV |
| ▸ | S21 | A' | 0.279 | 6.922 eV |
| ▸ | S22 | A' | 0.339 | 7.120 eV |
| ▸ | S23 | A" | 0.000 | 7.235 eV |
| ▸ | S24 | A" | 0.001 | 7.319 eV |
| ▸ | S25 | A" | 0.000 | 7.325 eV |
| ▸ | S26 | A" | 0.002 | 7.351 eV |
| ▸ | S27 | A' | 0.066 | 7.381 eV |
| ▸ | S28 | A' | 0.135 | 7.409 eV |
| ▸ | S29 | A" | 0.002 | 7.466 eV |
| ▸ | S30 | A" | 0.000 | 7.501 eV |
| ▸ | S31 | A' | 0.123 | 7.511 eV |
| ▸ | S32 | A" | 0.002 | 7.565 eV |
| ▸ | S33 | A" | 0.000 | 7.582 eV |
| ▸ | S34 | A' | 0.160 | 7.611 eV |
| ▸ | S35 | A' | 0.060 | 7.674 eV |
| ▸ | S36 | A" | 0.001 | 7.675 eV |
| ▸ | S37 | A" | 0.000 | 7.728 eV |
| ▸ | S38 | A' | 0.082 | 7.780 eV |
| ▸ | S39 | A" | 0.001 | 7.781 eV |
| ▸ | S40 | A" | 0.004 | 7.814 eV |
| ▸ | S41 | A' | 0.230 | 7.904 eV |
| ▸ | S42 | A" | 0.000 | 7.920 eV |
| ▸ | S43 | A" | 0.001 | 7.976 eV |
| ▸ | S44 | A' | 0.023 | 8.066 eV |
| ▸ | S45 | A" | 0.000 | 8.085 eV |
| ▸ | S46 | A" | 0.001 | 8.105 eV |
| ▸ | S47 | A" | 0.000 | 8.115 eV |
| ▸ | S48 | A' | 0.086 | 8.120 eV |
| ▸ | S49 | A" | 0.001 | 8.223 eV |
| ▸ | S50 | A' | 0.293 | 8.238 eV |
| ▸ | S51 | A" | 0.001 | 8.277 eV |
| ▸ | S52 | A" | 0.000 | 8.293 eV |
| ▸ | S53 | A' | 0.168 | 8.298 eV |
| ▸ | S54 | A' | 0.019 | 8.333 eV |
| ▸ | S55 | A" | 0.001 | 8.360 eV |
| ▸ | S56 | A" | 0.004 | 8.416 eV |
| ▸ | S57 | A" | 0.001 | 8.452 eV |
| ▸ | S58 | A" | 0.000 | 8.472 eV |
| ▸ | S59 | A" | 0.000 | 8.530 eV |
| ▸ | S60 | A' | 0.097 | 8.536 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23624.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:41:48
Added 2026-09-10 20:38:40
Legacy ID None
System
Full Name 7-Fluorobenz[e]acephenanthrylene
Short Name CID150284
PubChem CID 150284
Formula C20H11F
Mass 270.3 u
Point Group Cs
Orientation xy
Aliases
7-fluorobenzo[e]acephenanthrylene
Benz(e)acephenanthrylene, 7-fluoro-
Benz[e]acephenanthrylene, 7-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 |
|---|---|---|---|---|---|---|---|
| 1499 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix