TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.119 | 2.578 eV |
| ▸ | S2 | A' | 0.003 | 3.531 eV |
| ▸ | S3 | A' | 0.001 | 3.770 eV |
| ▸ | S4 | A' | 0.009 | 3.982 eV |
| ▸ | S5 | A' | 0.044 | 4.760 eV |
| ▸ | S6 | A' | 0.404 | 4.846 eV |
| ▸ | S7 | A' | 4.722 | 4.909 eV |
| ▸ | S8 | A' | 0.247 | 5.019 eV |
| ▸ | S9 | A' | 0.000 | 5.432 eV |
| ▸ | S10 | A' | 0.012 | 5.488 eV |
| ▸ | S11 | A' | 0.000 | 5.719 eV |
| ▸ | S12 | A' | 0.014 | 5.769 eV |
| ▸ | S13 | A' | 0.012 | 5.958 eV |
| ▸ | S14 | A" | 0.000 | 5.977 eV |
| ▸ | S15 | A' | 0.007 | 6.003 eV |
| ▸ | S16 | A" | 0.000 | 6.106 eV |
| ▸ | S17 | A' | 0.001 | 6.164 eV |
| ▸ | S18 | A" | 0.002 | 6.243 eV |
| ▸ | S19 | A" | 0.000 | 6.331 eV |
| ▸ | S20 | A' | 0.023 | 6.382 eV |
| ▸ | S21 | A" | 0.000 | 6.398 eV |
| ▸ | S22 | A' | 0.379 | 6.448 eV |
| ▸ | S23 | A" | 0.000 | 6.461 eV |
| ▸ | S24 | A" | 0.000 | 6.533 eV |
| ▸ | S25 | A' | 0.001 | 6.641 eV |
| ▸ | S26 | A" | 0.000 | 6.715 eV |
| ▸ | S27 | A' | 0.000 | 6.832 eV |
| ▸ | S28 | A' | 0.003 | 6.876 eV |
| ▸ | S29 | A' | 0.001 | 6.917 eV |
| ▸ | S30 | A" | 0.000 | 6.943 eV |
| ▸ | S31 | A' | 0.004 | 6.959 eV |
| ▸ | S32 | A" | 0.000 | 6.992 eV |
| ▸ | S33 | A" | 0.000 | 7.113 eV |
| ▸ | S34 | A' | 0.002 | 7.141 eV |
| ▸ | S35 | A' | 0.002 | 7.182 eV |
| ▸ | S36 | A" | 0.000 | 7.209 eV |
| ▸ | S37 | A' | 0.045 | 7.294 eV |
| ▸ | S38 | A' | 0.010 | 7.370 eV |
| ▸ | S39 | A" | 0.000 | 7.415 eV |
| ▸ | S40 | A' | 0.016 | 7.456 eV |
| ▸ | S41 | A' | 0.019 | 7.505 eV |
| ▸ | S42 | A" | 0.000 | 7.545 eV |
| ▸ | S43 | A' | 0.036 | 7.623 eV |
| ▸ | S44 | A" | 0.000 | 7.642 eV |
| ▸ | S45 | A' | 0.007 | 7.714 eV |
| ▸ | S46 | A" | 0.001 | 7.727 eV |
| ▸ | S47 | A" | 0.003 | 7.756 eV |
| ▸ | S48 | A' | 0.255 | 7.818 eV |
| ▸ | S49 | A" | 0.001 | 7.858 eV |
| ▸ | S50 | A" | 0.000 | 7.866 eV |
| ▸ | S51 | A" | 0.006 | 7.899 eV |
| ▸ | S52 | A' | 0.064 | 7.919 eV |
| ▸ | S53 | A" | 0.008 | 7.965 eV |
| ▸ | S54 | A' | 0.002 | 7.988 eV |
| ▸ | S55 | A" | 0.000 | 8.037 eV |
| ▸ | S56 | A" | 0.002 | 8.071 eV |
| ▸ | S57 | A' | 0.066 | 8.079 eV |
| ▸ | S58 | A" | 0.001 | 8.086 eV |
| ▸ | S59 | A" | 0.000 | 8.117 eV |
| ▸ | S60 | A" | 0.000 | 8.173 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28430.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:43:03
Added 2026-09-10 09:29:31
Legacy ID None
System
Full Name 1,2-Difluoropentacene
Short Name 1,2-difluoropentacene
PubChem CID 87226558
Formula C22H12F2
Mass 314.3 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1106 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix