TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.203 | 3.669 eV |
| ▸ | S2 | — | 0.079 | 3.734 eV |
| ▸ | S3 | — | 0.039 | 4.526 eV |
| ▸ | S4 | — | 0.274 | 4.652 eV |
| ▸ | S5 | — | 0.263 | 4.747 eV |
| ▸ | S6 | — | 0.509 | 4.855 eV |
| ▸ | S7 | — | 0.240 | 5.001 eV |
| ▸ | S8 | — | 0.129 | 5.097 eV |
| ▸ | S9 | — | 0.156 | 5.262 eV |
| ▸ | S10 | — | 0.332 | 5.336 eV |
| ▸ | S11 | — | 0.088 | 5.390 eV |
| ▸ | S12 | — | 0.123 | 5.597 eV |
| ▸ | S13 | — | 0.071 | 5.726 eV |
| ▸ | S14 | — | 0.376 | 5.901 eV |
| ▸ | S15 | — | 0.214 | 5.911 eV |
| ▸ | S16 | — | 0.159 | 6.172 eV |
| ▸ | S17 | — | 0.107 | 6.284 eV |
| ▸ | S18 | — | 0.031 | 6.378 eV |
| ▸ | S19 | — | 0.019 | 6.457 eV |
| ▸ | S20 | — | 0.001 | 6.511 eV |
| ▸ | S21 | — | 0.041 | 6.523 eV |
| ▸ | S22 | — | 0.082 | 6.581 eV |
| ▸ | S23 | — | 0.077 | 6.674 eV |
| ▸ | S24 | — | 0.178 | 6.698 eV |
| ▸ | S25 | — | 0.097 | 6.718 eV |
| ▸ | S26 | — | 0.023 | 6.738 eV |
| ▸ | S27 | — | 0.053 | 6.816 eV |
| ▸ | S28 | — | 0.077 | 6.900 eV |
| ▸ | S29 | — | 0.210 | 6.939 eV |
| ▸ | S30 | — | 0.834 | 6.967 eV |
| ▸ | S31 | — | 0.396 | 7.045 eV |
| ▸ | S32 | — | 0.066 | 7.058 eV |
| ▸ | S33 | — | 0.028 | 7.079 eV |
| ▸ | S34 | — | 0.067 | 7.140 eV |
| ▸ | S35 | — | 0.080 | 7.197 eV |
| ▸ | S36 | — | 0.403 | 7.246 eV |
| ▸ | S37 | — | 0.075 | 7.283 eV |
| ▸ | S38 | — | 0.059 | 7.302 eV |
| ▸ | S39 | — | 0.226 | 7.325 eV |
| ▸ | S40 | — | 0.010 | 7.343 eV |
| ▸ | S41 | — | 0.001 | 7.389 eV |
| ▸ | S42 | — | 0.174 | 7.412 eV |
| ▸ | S43 | — | 0.015 | 7.457 eV |
| ▸ | S44 | — | 0.150 | 7.480 eV |
| ▸ | S45 | — | 0.068 | 7.512 eV |
| ▸ | S46 | — | 0.206 | 7.559 eV |
| ▸ | S47 | — | 0.033 | 7.592 eV |
| ▸ | S48 | — | 0.050 | 7.624 eV |
| ▸ | S49 | — | 0.031 | 7.722 eV |
| ▸ | S50 | — | 0.007 | 7.723 eV |
| ▸ | S51 | — | 0.006 | 7.746 eV |
| ▸ | S52 | — | 0.001 | 7.752 eV |
| ▸ | S53 | — | 0.009 | 7.805 eV |
| ▸ | S54 | — | 0.004 | 7.818 eV |
| ▸ | S55 | — | 0.046 | 7.828 eV |
| ▸ | S56 | — | 0.008 | 7.849 eV |
| ▸ | S57 | — | 0.007 | 7.885 eV |
| ▸ | S58 | — | 0.011 | 7.934 eV |
| ▸ | S59 | — | 0.015 | 7.951 eV |
| ▸ | S60 | — | 0.005 | 7.965 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27804.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:35:21
Added 2026-09-10 20:34:00
Legacy ID None
System
Full Name 4-Fluorohexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{17,22}]tetracosa-1(23),2(7),3,5,8,10,12(24),13,15,17,19,21-dodecaene
Short Name CID134982088
PubChem CID 134982088
Formula C24H13F
Mass 320.4 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1482 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix