TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.117 | 2.596 eV |
| ▸ | S2 | B1 | 0.013 | 3.512 eV |
| ▸ | S3 | B1 | 0.000 | 3.851 eV |
| ▸ | S4 | B1 | 0.067 | 3.976 eV |
| ▸ | S5 | A1 | 0.013 | 4.749 eV |
| ▸ | S6 | B1 | 5.302 | 4.925 eV |
| ▸ | S7 | A1 | 0.000 | 4.933 eV |
| ▸ | S8 | A1 | 0.011 | 4.990 eV |
| ▸ | S9 | B1 | 0.038 | 5.383 eV |
| ▸ | S10 | A1 | 0.000 | 5.393 eV |
| ▸ | S11 | A1 | 0.024 | 5.767 eV |
| ▸ | S12 | B1 | 0.010 | 5.792 eV |
| ▸ | S13 | A1 | 0.012 | 5.907 eV |
| ▸ | S14 | B2 | 0.000 | 6.015 eV |
| ▸ | S15 | B1 | 0.002 | 6.017 eV |
| ▸ | S16 | B2 | 0.000 | 6.070 eV |
| ▸ | S17 | A1 | 0.026 | 6.224 eV |
| ▸ | S18 | A2 | 0.000 | 6.369 eV |
| ▸ | S19 | B2 | 0.000 | 6.408 eV |
| ▸ | S20 | A1 | 0.049 | 6.426 eV |
| ▸ | S21 | A1 | 0.320 | 6.485 eV |
| ▸ | S22 | A2 | 0.000 | 6.497 eV |
| ▸ | S23 | A2 | 0.000 | 6.525 eV |
| ▸ | S24 | A2 | 0.000 | 6.573 eV |
| ▸ | S25 | B1 | 0.000 | 6.656 eV |
| ▸ | S26 | A1 | 0.001 | 6.766 eV |
| ▸ | S27 | B2 | 0.001 | 6.784 eV |
| ▸ | S28 | B1 | 0.002 | 6.879 eV |
| ▸ | S29 | B2 | 0.000 | 6.895 eV |
| ▸ | S30 | A1 | 0.000 | 6.908 eV |
| ▸ | S31 | B1 | 0.010 | 6.935 eV |
| ▸ | S32 | B1 | 0.001 | 7.020 eV |
| ▸ | S33 | B1 | 0.002 | 7.192 eV |
| ▸ | S34 | B2 | 0.000 | 7.205 eV |
| ▸ | S35 | A1 | 0.026 | 7.230 eV |
| ▸ | S36 | A2 | 0.000 | 7.254 eV |
| ▸ | S37 | B1 | 0.022 | 7.331 eV |
| ▸ | S38 | B2 | 0.000 | 7.386 eV |
| ▸ | S39 | B1 | 0.022 | 7.441 eV |
| ▸ | S40 | B2 | 0.001 | 7.449 eV |
| ▸ | S41 | A2 | 0.000 | 7.481 eV |
| ▸ | S42 | B1 | 0.010 | 7.515 eV |
| ▸ | S43 | A2 | 0.001 | 7.515 eV |
| ▸ | S44 | A1 | 0.014 | 7.610 eV |
| ▸ | S45 | B2 | 0.001 | 7.728 eV |
| ▸ | S46 | A1 | 0.065 | 7.773 eV |
| ▸ | S47 | A2 | 0.000 | 7.828 eV |
| ▸ | S48 | B1 | 0.171 | 7.829 eV |
| ▸ | S49 | B2 | 0.009 | 7.849 eV |
| ▸ | S50 | A2 | 0.000 | 7.886 eV |
| ▸ | S51 | A2 | 0.000 | 7.936 eV |
| ▸ | S52 | B1 | 0.054 | 7.979 eV |
| ▸ | S53 | A2 | 0.000 | 8.024 eV |
| ▸ | S54 | B1 | 0.135 | 8.030 eV |
| ▸ | S55 | A2 | 0.000 | 8.060 eV |
| ▸ | S56 | B2 | 0.003 | 8.095 eV |
| ▸ | S57 | B1 | 0.033 | 8.119 eV |
| ▸ | S58 | A2 | 0.000 | 8.119 eV |
| ▸ | S59 | B2 | 0.000 | 8.155 eV |
| ▸ | S60 | A1 | 0.056 | 8.168 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28431.19
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:48:01
Added 2026-09-10 19:47:07
Legacy ID None
System
Full Name 2,10-Difluoropentacene
Short Name 2,10-difluoropentacene
PubChem CID 20764688
Formula C22H12F2
Mass 314.3 u
Point Group C2v
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1252 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix