TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.011 | 4.012 eV |
| ▸ | S2 | A' | 0.232 | 4.113 eV |
| ▸ | S3 | A' | 0.071 | 4.257 eV |
| ▸ | S4 | A' | 0.260 | 4.751 eV |
| ▸ | S5 | A' | 0.191 | 5.091 eV |
| ▸ | S6 | A' | 0.370 | 5.220 eV |
| ▸ | S7 | A' | 0.662 | 5.487 eV |
| ▸ | S8 | A' | 0.112 | 5.686 eV |
| ▸ | S9 | A' | 0.255 | 5.756 eV |
| ▸ | S10 | A' | 0.918 | 5.991 eV |
| ▸ | S11 | A' | 0.046 | 6.169 eV |
| ▸ | S12 | A' | 0.159 | 6.292 eV |
| ▸ | S13 | A' | 0.337 | 6.438 eV |
| ▸ | S14 | A" | 0.000 | 6.567 eV |
| ▸ | S15 | A' | 0.080 | 6.569 eV |
| ▸ | S16 | A' | 0.166 | 6.642 eV |
| ▸ | S17 | A' | 0.012 | 6.721 eV |
| ▸ | S18 | A" | 0.001 | 6.736 eV |
| ▸ | S19 | A' | 0.095 | 6.782 eV |
| ▸ | S20 | A' | 0.209 | 6.884 eV |
| ▸ | S21 | A' | 0.201 | 6.966 eV |
| ▸ | S22 | A" | 0.000 | 7.135 eV |
| ▸ | S23 | A' | 0.411 | 7.164 eV |
| ▸ | S24 | A" | 0.000 | 7.208 eV |
| ▸ | S25 | A' | 0.048 | 7.321 eV |
| ▸ | S26 | A" | 0.002 | 7.329 eV |
| ▸ | S27 | A" | 0.001 | 7.376 eV |
| ▸ | S28 | A' | 0.023 | 7.391 eV |
| ▸ | S29 | A" | 0.000 | 7.416 eV |
| ▸ | S30 | A" | 0.001 | 7.438 eV |
| ▸ | S31 | A' | 0.066 | 7.534 eV |
| ▸ | S32 | A" | 0.001 | 7.555 eV |
| ▸ | S33 | A" | 0.000 | 7.602 eV |
| ▸ | S34 | A' | 0.107 | 7.622 eV |
| ▸ | S35 | A' | 0.152 | 7.650 eV |
| ▸ | S36 | A" | 0.001 | 7.682 eV |
| ▸ | S37 | A" | 0.001 | 7.755 eV |
| ▸ | S38 | A' | 0.039 | 7.766 eV |
| ▸ | S39 | A" | 0.001 | 7.781 eV |
| ▸ | S40 | A" | 0.001 | 7.840 eV |
| ▸ | S41 | A" | 0.003 | 7.860 eV |
| ▸ | S42 | A" | 0.000 | 7.934 eV |
| ▸ | S43 | A' | 0.213 | 7.936 eV |
| ▸ | S44 | A' | 0.295 | 7.965 eV |
| ▸ | S45 | A" | 0.001 | 7.970 eV |
| ▸ | S46 | A" | 0.000 | 8.032 eV |
| ▸ | S47 | A' | 0.028 | 8.116 eV |
| ▸ | S48 | A" | 0.001 | 8.183 eV |
| ▸ | S49 | A" | 0.001 | 8.189 eV |
| ▸ | S50 | A' | 0.201 | 8.221 eV |
| ▸ | S51 | A" | 0.006 | 8.225 eV |
| ▸ | S52 | A" | 0.001 | 8.274 eV |
| ▸ | S53 | A' | 0.165 | 8.289 eV |
| ▸ | S54 | A" | 0.000 | 8.297 eV |
| ▸ | S55 | A" | 0.003 | 8.340 eV |
| ▸ | S56 | A" | 0.001 | 8.365 eV |
| ▸ | S57 | A" | 0.001 | 8.376 eV |
| ▸ | S58 | A' | 0.060 | 8.437 eV |
| ▸ | S59 | A' | 0.022 | 8.468 eV |
| ▸ | S60 | A" | 0.000 | 8.483 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23624.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:53:51
Added 2026-09-10 20:26:21
Legacy ID None
System
Full Name 19-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 CID10015957
PubChem CID 10015957
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 |
|---|---|---|---|---|---|---|---|
| 1453 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix