TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.015 | 4.077 eV |
| ▸ | S2 | — | 0.091 | 4.187 eV |
| ▸ | S3 | — | 0.013 | 4.560 eV |
| ▸ | S4 | — | 1.179 | 4.959 eV |
| ▸ | S5 | — | 0.061 | 5.042 eV |
| ▸ | S6 | — | 0.071 | 5.171 eV |
| ▸ | S7 | — | 0.005 | 5.317 eV |
| ▸ | S8 | — | 0.540 | 5.458 eV |
| ▸ | S9 | — | 0.377 | 5.550 eV |
| ▸ | S10 | — | 0.077 | 5.758 eV |
| ▸ | S11 | — | 0.461 | 5.794 eV |
| ▸ | S12 | — | 0.040 | 5.990 eV |
| ▸ | S13 | — | 0.083 | 6.082 eV |
| ▸ | S14 | — | 0.026 | 6.223 eV |
| ▸ | S15 | — | 0.083 | 6.346 eV |
| ▸ | S16 | — | 0.033 | 6.413 eV |
| ▸ | S17 | — | 0.046 | 6.587 eV |
| ▸ | S18 | — | 0.039 | 6.624 eV |
| ▸ | S19 | — | 0.110 | 6.712 eV |
| ▸ | S20 | — | 0.027 | 6.793 eV |
| ▸ | S21 | — | 0.294 | 6.836 eV |
| ▸ | S22 | — | 0.315 | 6.872 eV |
| ▸ | S23 | — | 0.080 | 6.928 eV |
| ▸ | S24 | — | 0.133 | 7.041 eV |
| ▸ | S25 | — | 0.084 | 7.068 eV |
| ▸ | S26 | — | 0.150 | 7.091 eV |
| ▸ | S27 | — | 0.079 | 7.183 eV |
| ▸ | S28 | — | 0.011 | 7.207 eV |
| ▸ | S29 | — | 0.065 | 7.230 eV |
| ▸ | S30 | — | 0.083 | 7.257 eV |
| ▸ | S31 | — | 0.069 | 7.292 eV |
| ▸ | S32 | — | 0.012 | 7.348 eV |
| ▸ | S33 | — | 0.040 | 7.370 eV |
| ▸ | S34 | — | 0.009 | 7.419 eV |
| ▸ | S35 | — | 0.203 | 7.475 eV |
| ▸ | S36 | — | 0.149 | 7.510 eV |
| ▸ | S37 | — | 0.107 | 7.531 eV |
| ▸ | S38 | — | 0.084 | 7.567 eV |
| ▸ | S39 | — | 0.074 | 7.584 eV |
| ▸ | S40 | — | 0.157 | 7.595 eV |
| ▸ | S41 | — | 0.014 | 7.651 eV |
| ▸ | S42 | — | 0.139 | 7.701 eV |
| ▸ | S43 | — | 0.003 | 7.736 eV |
| ▸ | S44 | — | 0.095 | 7.768 eV |
| ▸ | S45 | — | 0.042 | 7.795 eV |
| ▸ | S46 | — | 0.101 | 7.826 eV |
| ▸ | S47 | — | 0.059 | 7.829 eV |
| ▸ | S48 | — | 0.024 | 7.856 eV |
| ▸ | S49 | — | 0.083 | 7.903 eV |
| ▸ | S50 | — | 0.028 | 7.919 eV |
| ▸ | S51 | — | 0.026 | 7.971 eV |
| ▸ | S52 | — | 0.222 | 7.989 eV |
| ▸ | S53 | — | 0.022 | 8.009 eV |
| ▸ | S54 | — | 0.010 | 8.098 eV |
| ▸ | S55 | — | 0.111 | 8.109 eV |
| ▸ | S56 | — | 0.057 | 8.163 eV |
| ▸ | S57 | — | 0.046 | 8.179 eV |
| ▸ | S58 | — | 0.117 | 8.234 eV |
| ▸ | S59 | — | 0.007 | 8.249 eV |
| ▸ | S60 | — | 0.013 | 8.298 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28431.48
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:02:10
Added 2026-09-10 19:48:47
Legacy ID None
System
Full Name 2,4-Di-fluorobenzo[g]chrysene
Short Name 2,4-di-fluorobenzo[g]chrysene
PubChem CID 129714441
Formula C22H12F2
Mass 314.3 u
Point Group C1
Orientation xy
Aliases 9,11-difluoropentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{15,20}]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-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 |
|---|---|---|---|---|---|---|---|
| 1259 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix