TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.005 | 3.960 eV |
| ▸ | S2 | A' | 0.082 | 4.151 eV |
| ▸ | S3 | A' | 0.264 | 4.204 eV |
| ▸ | S4 | A' | 0.212 | 4.840 eV |
| ▸ | S5 | A' | 0.274 | 5.071 eV |
| ▸ | S6 | A' | 0.359 | 5.196 eV |
| ▸ | S7 | A' | 0.400 | 5.551 eV |
| ▸ | S8 | A' | 0.333 | 5.676 eV |
| ▸ | S9 | A' | 0.285 | 5.836 eV |
| ▸ | S10 | A' | 0.937 | 5.996 eV |
| ▸ | S11 | A' | 0.012 | 6.134 eV |
| ▸ | S12 | A' | 0.112 | 6.285 eV |
| ▸ | S13 | A' | 0.368 | 6.459 eV |
| ▸ | S14 | A' | 0.065 | 6.476 eV |
| ▸ | S15 | A" | 0.000 | 6.518 eV |
| ▸ | S16 | A' | 0.032 | 6.620 eV |
| ▸ | S17 | A' | 0.195 | 6.635 eV |
| ▸ | S18 | A" | 0.000 | 6.734 eV |
| ▸ | S19 | A' | 0.089 | 6.793 eV |
| ▸ | S20 | A' | 0.080 | 6.883 eV |
| ▸ | S21 | A' | 0.058 | 6.975 eV |
| ▸ | S22 | A' | 0.585 | 7.159 eV |
| ▸ | S23 | A" | 0.000 | 7.168 eV |
| ▸ | S24 | A" | 0.000 | 7.268 eV |
| ▸ | S25 | A" | 0.001 | 7.288 eV |
| ▸ | S26 | A" | 0.000 | 7.332 eV |
| ▸ | S27 | A' | 0.046 | 7.373 eV |
| ▸ | S28 | A' | 0.116 | 7.454 eV |
| ▸ | S29 | A" | 0.002 | 7.481 eV |
| ▸ | S30 | A" | 0.005 | 7.490 eV |
| ▸ | S31 | A" | 0.001 | 7.503 eV |
| ▸ | S32 | A' | 0.001 | 7.518 eV |
| ▸ | S33 | A" | 0.000 | 7.577 eV |
| ▸ | S34 | A' | 0.019 | 7.617 eV |
| ▸ | S35 | A" | 0.002 | 7.633 eV |
| ▸ | S36 | A' | 0.478 | 7.668 eV |
| ▸ | S37 | A" | 0.003 | 7.729 eV |
| ▸ | S38 | A" | 0.000 | 7.739 eV |
| ▸ | S39 | A' | 0.051 | 7.757 eV |
| ▸ | S40 | A" | 0.000 | 7.833 eV |
| ▸ | S41 | A" | 0.000 | 7.863 eV |
| ▸ | S42 | A' | 0.242 | 7.891 eV |
| ▸ | S43 | A" | 0.000 | 7.915 eV |
| ▸ | S44 | A' | 0.036 | 8.001 eV |
| ▸ | S45 | A" | 0.000 | 8.052 eV |
| ▸ | S46 | A" | 0.000 | 8.080 eV |
| ▸ | S47 | A' | 0.300 | 8.107 eV |
| ▸ | S48 | A" | 0.000 | 8.129 eV |
| ▸ | S49 | A' | 0.049 | 8.189 eV |
| ▸ | S50 | A" | 0.000 | 8.198 eV |
| ▸ | S51 | A" | 0.001 | 8.279 eV |
| ▸ | S52 | A" | 0.001 | 8.320 eV |
| ▸ | S53 | A" | 0.001 | 8.341 eV |
| ▸ | S54 | A' | 0.007 | 8.341 eV |
| ▸ | S55 | A" | 0.000 | 8.345 eV |
| ▸ | S56 | A" | 0.005 | 8.371 eV |
| ▸ | S57 | A" | 0.001 | 8.422 eV |
| ▸ | S58 | A' | 0.040 | 8.425 eV |
| ▸ | S59 | A" | 0.001 | 8.479 eV |
| ▸ | S60 | A' | 0.020 | 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 14:44:33
Added 2026-09-10 20:27:52
Legacy ID None
System
Full Name 1-Fluoropentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
Short Name CID10539971
PubChem CID 10539971
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 |
|---|---|---|---|---|---|---|---|
| 1459 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix