TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.118 | 2.586 eV |
| ▸ | S2 | A' | 0.009 | 3.533 eV |
| ▸ | S3 | A' | 0.000 | 3.815 eV |
| ▸ | S4 | A' | 0.017 | 3.973 eV |
| ▸ | S5 | A' | 0.264 | 4.793 eV |
| ▸ | S6 | A' | 3.029 | 4.889 eV |
| ▸ | S7 | A' | 0.557 | 4.935 eV |
| ▸ | S8 | A' | 1.562 | 4.972 eV |
| ▸ | S9 | A' | 0.011 | 5.371 eV |
| ▸ | S10 | A' | 0.001 | 5.419 eV |
| ▸ | S11 | A' | 0.011 | 5.778 eV |
| ▸ | S12 | A' | 0.003 | 5.787 eV |
| ▸ | S13 | A' | 0.008 | 5.931 eV |
| ▸ | S14 | A" | 0.000 | 5.978 eV |
| ▸ | S15 | A' | 0.008 | 6.020 eV |
| ▸ | S16 | A" | 0.000 | 6.047 eV |
| ▸ | S17 | A' | 0.006 | 6.192 eV |
| ▸ | S18 | A" | 0.000 | 6.315 eV |
| ▸ | S19 | A" | 0.000 | 6.366 eV |
| ▸ | S20 | A" | 0.000 | 6.391 eV |
| ▸ | S21 | A' | 0.021 | 6.418 eV |
| ▸ | S22 | A' | 0.375 | 6.461 eV |
| ▸ | S23 | A" | 0.000 | 6.473 eV |
| ▸ | S24 | A" | 0.000 | 6.532 eV |
| ▸ | S25 | A' | 0.000 | 6.660 eV |
| ▸ | S26 | A" | 0.000 | 6.701 eV |
| ▸ | S27 | A' | 0.000 | 6.797 eV |
| ▸ | S28 | A" | 0.000 | 6.844 eV |
| ▸ | S29 | A' | 0.001 | 6.882 eV |
| ▸ | S30 | A' | 0.003 | 6.932 eV |
| ▸ | S31 | A' | 0.006 | 6.969 eV |
| ▸ | S32 | A' | 0.001 | 7.073 eV |
| ▸ | S33 | A" | 0.000 | 7.111 eV |
| ▸ | S34 | A" | 0.000 | 7.139 eV |
| ▸ | S35 | A' | 0.002 | 7.164 eV |
| ▸ | S36 | A" | 0.000 | 7.190 eV |
| ▸ | S37 | A' | 0.033 | 7.232 eV |
| ▸ | S38 | A" | 0.000 | 7.383 eV |
| ▸ | S39 | A' | 0.019 | 7.390 eV |
| ▸ | S40 | A' | 0.016 | 7.430 eV |
| ▸ | S41 | A' | 0.013 | 7.473 eV |
| ▸ | S42 | A" | 0.000 | 7.508 eV |
| ▸ | S43 | A" | 0.001 | 7.560 eV |
| ▸ | S44 | A" | 0.000 | 7.665 eV |
| ▸ | S45 | A' | 0.030 | 7.668 eV |
| ▸ | S46 | A' | 0.044 | 7.750 eV |
| ▸ | S47 | A" | 0.004 | 7.794 eV |
| ▸ | S48 | A' | 0.215 | 7.838 eV |
| ▸ | S49 | A" | 0.000 | 7.854 eV |
| ▸ | S50 | A" | 0.000 | 7.873 eV |
| ▸ | S51 | A' | 0.104 | 7.943 eV |
| ▸ | S52 | A" | 0.003 | 7.950 eV |
| ▸ | S53 | A" | 0.001 | 7.980 eV |
| ▸ | S54 | A" | 0.000 | 8.017 eV |
| ▸ | S55 | A' | 0.003 | 8.018 eV |
| ▸ | S56 | A" | 0.006 | 8.057 eV |
| ▸ | S57 | A' | 0.075 | 8.079 eV |
| ▸ | S58 | A" | 0.000 | 8.121 eV |
| ▸ | S59 | A" | 0.007 | 8.129 eV |
| ▸ | S60 | A" | 0.000 | 8.177 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25730.03
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:58:53
Added 2026-09-10 19:40:55
Legacy ID None
System
Full Name 2-Fluoropentacene
Short Name 2-fluoropentacene
PubChem CID 20764696
Formula C22H13F
Mass 296.3 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1218 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix