TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.017 | 4.039 eV |
| ▸ | S2 | — | 0.089 | 4.160 eV |
| ▸ | S3 | — | 0.005 | 4.565 eV |
| ▸ | S4 | — | 1.110 | 4.955 eV |
| ▸ | S5 | — | 0.092 | 5.050 eV |
| ▸ | S6 | — | 0.301 | 5.130 eV |
| ▸ | S7 | — | 0.069 | 5.238 eV |
| ▸ | S8 | — | 0.463 | 5.449 eV |
| ▸ | S9 | — | 0.358 | 5.549 eV |
| ▸ | S10 | — | 0.161 | 5.661 eV |
| ▸ | S11 | — | 0.170 | 5.784 eV |
| ▸ | S12 | — | 0.023 | 5.977 eV |
| ▸ | S13 | — | 0.004 | 6.086 eV |
| ▸ | S14 | — | 0.019 | 6.195 eV |
| ▸ | S15 | — | 0.042 | 6.319 eV |
| ▸ | S16 | — | 0.045 | 6.422 eV |
| ▸ | S17 | — | 0.001 | 6.520 eV |
| ▸ | S18 | — | 0.100 | 6.622 eV |
| ▸ | S19 | — | 0.109 | 6.683 eV |
| ▸ | S20 | — | 0.016 | 6.762 eV |
| ▸ | S21 | — | 0.160 | 6.806 eV |
| ▸ | S22 | — | 0.211 | 6.867 eV |
| ▸ | S23 | — | 0.472 | 6.928 eV |
| ▸ | S24 | — | 0.022 | 6.950 eV |
| ▸ | S25 | — | 0.043 | 7.035 eV |
| ▸ | S26 | — | 0.056 | 7.096 eV |
| ▸ | S27 | — | 0.017 | 7.141 eV |
| ▸ | S28 | — | 0.077 | 7.166 eV |
| ▸ | S29 | — | 0.102 | 7.214 eV |
| ▸ | S30 | — | 0.100 | 7.259 eV |
| ▸ | S31 | — | 0.100 | 7.277 eV |
| ▸ | S32 | — | 0.064 | 7.301 eV |
| ▸ | S33 | — | 0.065 | 7.360 eV |
| ▸ | S34 | — | 0.055 | 7.386 eV |
| ▸ | S35 | — | 0.380 | 7.445 eV |
| ▸ | S36 | — | 0.114 | 7.469 eV |
| ▸ | S37 | — | 0.135 | 7.475 eV |
| ▸ | S38 | — | 0.012 | 7.499 eV |
| ▸ | S39 | — | 0.111 | 7.536 eV |
| ▸ | S40 | — | 0.074 | 7.558 eV |
| ▸ | S41 | — | 0.077 | 7.631 eV |
| ▸ | S42 | — | 0.025 | 7.656 eV |
| ▸ | S43 | — | 0.055 | 7.693 eV |
| ▸ | S44 | — | 0.099 | 7.705 eV |
| ▸ | S45 | — | 0.067 | 7.743 eV |
| ▸ | S46 | — | 0.011 | 7.759 eV |
| ▸ | S47 | — | 0.069 | 7.811 eV |
| ▸ | S48 | — | 0.033 | 7.819 eV |
| ▸ | S49 | — | 0.044 | 7.890 eV |
| ▸ | S50 | — | 0.145 | 7.915 eV |
| ▸ | S51 | — | 0.089 | 7.932 eV |
| ▸ | S52 | — | 0.006 | 7.981 eV |
| ▸ | S53 | — | 0.147 | 8.016 eV |
| ▸ | S54 | — | 0.006 | 8.051 eV |
| ▸ | S55 | — | 0.008 | 8.064 eV |
| ▸ | S56 | — | 0.020 | 8.108 eV |
| ▸ | S57 | — | 0.055 | 8.123 eV |
| ▸ | S58 | — | 0.003 | 8.145 eV |
| ▸ | S59 | — | 0.094 | 8.170 eV |
| ▸ | S60 | — | 0.032 | 8.176 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25730.46
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:03:15
Added 2026-09-10 20:21:59
Legacy ID None
System
Full Name 9-Fluorobenzo[g]chrysene
Short Name 9-fluorobenzo[g]chrysene
PubChem CID 168330025
Formula C22H13F
Mass 296.3 u
Point Group C1
Orientation xy
Aliases 22-fluoropentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15,17,19,21-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 |
|---|---|---|---|---|---|---|---|
| 1432 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix