TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.010 | 4.088 eV |
| ▸ | S2 | — | 0.099 | 4.190 eV |
| ▸ | S3 | — | 0.030 | 4.519 eV |
| ▸ | S4 | — | 0.602 | 4.968 eV |
| ▸ | S5 | — | 0.452 | 5.009 eV |
| ▸ | S6 | — | 0.349 | 5.140 eV |
| ▸ | S7 | — | 0.127 | 5.275 eV |
| ▸ | S8 | — | 0.554 | 5.495 eV |
| ▸ | S9 | — | 0.367 | 5.575 eV |
| ▸ | S10 | — | 0.031 | 5.696 eV |
| ▸ | S11 | — | 0.227 | 5.743 eV |
| ▸ | S12 | — | 0.005 | 5.938 eV |
| ▸ | S13 | — | 0.016 | 6.065 eV |
| ▸ | S14 | — | 0.020 | 6.250 eV |
| ▸ | S15 | — | 0.032 | 6.369 eV |
| ▸ | S16 | — | 0.005 | 6.393 eV |
| ▸ | S17 | — | 0.017 | 6.547 eV |
| ▸ | S18 | — | 0.261 | 6.697 eV |
| ▸ | S19 | — | 0.008 | 6.720 eV |
| ▸ | S20 | — | 0.089 | 6.799 eV |
| ▸ | S21 | — | 0.495 | 6.820 eV |
| ▸ | S22 | — | 0.094 | 6.883 eV |
| ▸ | S23 | — | 0.116 | 6.925 eV |
| ▸ | S24 | — | 0.196 | 6.953 eV |
| ▸ | S25 | — | 0.009 | 7.068 eV |
| ▸ | S26 | — | 0.046 | 7.093 eV |
| ▸ | S27 | — | 0.026 | 7.130 eV |
| ▸ | S28 | — | 0.060 | 7.153 eV |
| ▸ | S29 | — | 0.186 | 7.212 eV |
| ▸ | S30 | — | 0.087 | 7.233 eV |
| ▸ | S31 | — | 0.007 | 7.265 eV |
| ▸ | S32 | — | 0.048 | 7.342 eV |
| ▸ | S33 | — | 0.016 | 7.360 eV |
| ▸ | S34 | — | 0.041 | 7.389 eV |
| ▸ | S35 | — | 0.014 | 7.413 eV |
| ▸ | S36 | — | 0.357 | 7.459 eV |
| ▸ | S37 | — | 0.297 | 7.466 eV |
| ▸ | S38 | — | 0.077 | 7.487 eV |
| ▸ | S39 | — | 0.025 | 7.508 eV |
| ▸ | S40 | — | 0.062 | 7.568 eV |
| ▸ | S41 | — | 0.070 | 7.614 eV |
| ▸ | S42 | — | 0.158 | 7.644 eV |
| ▸ | S43 | — | 0.009 | 7.671 eV |
| ▸ | S44 | — | 0.070 | 7.689 eV |
| ▸ | S45 | — | 0.095 | 7.739 eV |
| ▸ | S46 | — | 0.016 | 7.775 eV |
| ▸ | S47 | — | 0.001 | 7.837 eV |
| ▸ | S48 | — | 0.046 | 7.891 eV |
| ▸ | S49 | — | 0.007 | 7.909 eV |
| ▸ | S50 | — | 0.110 | 7.957 eV |
| ▸ | S51 | — | 0.010 | 7.964 eV |
| ▸ | S52 | — | 0.015 | 8.010 eV |
| ▸ | S53 | — | 0.063 | 8.053 eV |
| ▸ | S54 | — | 0.063 | 8.067 eV |
| ▸ | S55 | — | 0.048 | 8.076 eV |
| ▸ | S56 | — | 0.003 | 8.093 eV |
| ▸ | S57 | — | 0.057 | 8.106 eV |
| ▸ | S58 | — | 0.174 | 8.140 eV |
| ▸ | S59 | — | 0.189 | 8.157 eV |
| ▸ | S60 | — | 0.047 | 8.184 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25730.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:06:11
Added 2026-09-10 09:26:42
Legacy ID None
System
Full Name 11-Fluorobenzo[g]chrysene
Short Name 11-fluorobenzo[g]chrysene
PubChem CID 101117877
Formula C22H13F
Mass 296.3 u
Point Group C1
Orientation xy
Aliases 19-fluoropentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
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 |
|---|---|---|---|---|---|---|---|
| 1098 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix