TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.022 | 3.793 eV |
| ▸ | S2 | A' | 0.275 | 3.898 eV |
| ▸ | S3 | A' | 0.004 | 4.437 eV |
| ▸ | S4 | A' | 0.058 | 4.780 eV |
| ▸ | S5 | A' | 0.531 | 5.009 eV |
| ▸ | S6 | A' | 0.521 | 5.109 eV |
| ▸ | S7 | A' | 0.266 | 5.174 eV |
| ▸ | S8 | A' | 0.045 | 5.330 eV |
| ▸ | S9 | A' | 0.128 | 5.362 eV |
| ▸ | S10 | A' | 0.052 | 5.545 eV |
| ▸ | S11 | A' | 0.005 | 5.780 eV |
| ▸ | S12 | A' | 0.099 | 5.826 eV |
| ▸ | S13 | A' | 0.021 | 6.006 eV |
| ▸ | S14 | A' | 0.027 | 6.206 eV |
| ▸ | S15 | A' | 0.039 | 6.272 eV |
| ▸ | S16 | A' | 0.003 | 6.384 eV |
| ▸ | S17 | A' | 0.249 | 6.413 eV |
| ▸ | S18 | A' | 0.669 | 6.639 eV |
| ▸ | S19 | A" | 0.000 | 6.639 eV |
| ▸ | S20 | A' | 0.064 | 6.684 eV |
| ▸ | S21 | A' | 0.013 | 6.750 eV |
| ▸ | S22 | A" | 0.000 | 6.804 eV |
| ▸ | S23 | A" | 0.000 | 6.872 eV |
| ▸ | S24 | A" | 0.000 | 6.964 eV |
| ▸ | S25 | A' | 1.688 | 6.982 eV |
| ▸ | S26 | A' | 0.113 | 7.046 eV |
| ▸ | S27 | A' | 0.063 | 7.121 eV |
| ▸ | S28 | A" | 0.000 | 7.181 eV |
| ▸ | S29 | A' | 0.129 | 7.234 eV |
| ▸ | S30 | A" | 0.002 | 7.242 eV |
| ▸ | S31 | A' | 0.088 | 7.268 eV |
| ▸ | S32 | A" | 0.001 | 7.300 eV |
| ▸ | S33 | A" | 0.000 | 7.320 eV |
| ▸ | S34 | A' | 0.250 | 7.386 eV |
| ▸ | S35 | A' | 0.491 | 7.398 eV |
| ▸ | S36 | A" | 0.001 | 7.463 eV |
| ▸ | S37 | A' | 0.057 | 7.479 eV |
| ▸ | S38 | A' | 1.553 | 7.500 eV |
| ▸ | S39 | A" | 0.001 | 7.530 eV |
| ▸ | S40 | A" | 0.001 | 7.597 eV |
| ▸ | S41 | A" | 0.003 | 7.639 eV |
| ▸ | S42 | A' | 0.104 | 7.697 eV |
| ▸ | S43 | A" | 0.000 | 7.716 eV |
| ▸ | S44 | A" | 0.000 | 7.723 eV |
| ▸ | S45 | A' | 0.143 | 7.791 eV |
| ▸ | S46 | A" | 0.000 | 7.792 eV |
| ▸ | S47 | A" | 0.000 | 7.817 eV |
| ▸ | S48 | A" | 0.000 | 7.825 eV |
| ▸ | S49 | A' | 0.038 | 7.836 eV |
| ▸ | S50 | A" | 0.006 | 7.884 eV |
| ▸ | S51 | A" | 0.000 | 7.906 eV |
| ▸ | S52 | A' | 0.029 | 7.928 eV |
| ▸ | S53 | A" | 0.000 | 7.992 eV |
| ▸ | S54 | A' | 0.047 | 8.030 eV |
| ▸ | S55 | A" | 0.001 | 8.036 eV |
| ▸ | S56 | A" | 0.000 | 8.061 eV |
| ▸ | S57 | A' | 0.004 | 8.087 eV |
| ▸ | S58 | A' | 0.015 | 8.165 eV |
| ▸ | S59 | A" | 0.002 | 8.225 eV |
| ▸ | S60 | A' | 0.052 | 8.284 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25698.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:40:02
Added 2026-09-10 20:33:26
Legacy ID None
System
Full Name 15-Fluorohexacyclo[12.8.0.0^{2,11}.0^{3,8}.0^{4,21}.0^{17,22}]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
Short Name CID13426536
PubChem CID 13426536
Formula C22H11F
Mass 294.3 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 |
|---|---|---|---|---|---|---|---|
| 1480 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix