TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | A' | 0.117 | 2.584 eV |
| ▸ | S2 | A' | 0.004 | 3.532 eV |
| ▸ | S3 | A' | 0.002 | 3.791 eV |
| ▸ | S4 | A' | 0.024 | 3.993 eV |
| ▸ | S5 | A' | 0.100 | 4.780 eV |
| ▸ | S6 | A' | 0.703 | 4.848 eV |
| ▸ | S7 | A' | 4.316 | 4.918 eV |
| ▸ | S8 | A' | 0.266 | 5.031 eV |
| ▸ | S9 | A' | 0.000 | 5.435 eV |
| ▸ | S10 | A' | 0.017 | 5.520 eV |
| ▸ | S11 | A' | 0.001 | 5.739 eV |
| ▸ | S12 | A' | 0.013 | 5.782 eV |
| ▸ | S13 | A' | 0.019 | 5.958 eV |
| ▸ | S14 | A" | 0.000 | 5.982 eV |
| ▸ | S15 | A' | 0.009 | 5.996 eV |
| ▸ | S16 | A" | 0.000 | 6.124 eV |
| ▸ | S17 | A' | 0.002 | 6.162 eV |
| ▸ | S18 | A" | 0.000 | 6.344 eV |
| ▸ | S19 | A' | 0.022 | 6.386 eV |
| ▸ | S20 | A" | 0.000 | 6.406 eV |
| ▸ | S21 | A" | 0.000 | 6.460 eV |
| ▸ | S22 | A' | 0.373 | 6.469 eV |
| ▸ | S23 | A" | 0.000 | 6.535 eV |
| ▸ | S24 | A" | 0.000 | 6.659 eV |
| ▸ | S25 | A' | 0.000 | 6.659 eV |
| ▸ | S26 | A' | 0.000 | 6.827 eV |
| ▸ | S27 | A' | 0.004 | 6.879 eV |
| ▸ | S28 | A" | 0.000 | 6.918 eV |
| ▸ | S29 | A' | 0.005 | 6.941 eV |
| ▸ | S30 | A' | 0.002 | 6.948 eV |
| ▸ | S31 | A" | 0.000 | 6.981 eV |
| ▸ | S32 | A" | 0.000 | 7.048 eV |
| ▸ | S33 | A' | 0.000 | 7.134 eV |
| ▸ | S34 | A" | 0.000 | 7.168 eV |
| ▸ | S35 | A' | 0.003 | 7.215 eV |
| ▸ | S36 | A" | 0.000 | 7.318 eV |
| ▸ | S37 | A' | 0.052 | 7.320 eV |
| ▸ | S38 | A' | 0.000 | 7.374 eV |
| ▸ | S39 | A" | 0.000 | 7.457 eV |
| ▸ | S40 | A' | 0.013 | 7.463 eV |
| ▸ | S41 | A' | 0.019 | 7.509 eV |
| ▸ | S42 | A" | 0.001 | 7.540 eV |
| ▸ | S43 | A' | 0.028 | 7.640 eV |
| ▸ | S44 | A" | 0.002 | 7.695 eV |
| ▸ | S45 | A' | 0.009 | 7.704 eV |
| ▸ | S46 | A' | 0.252 | 7.797 eV |
| ▸ | S47 | A" | 0.003 | 7.817 eV |
| ▸ | S48 | A" | 0.000 | 7.824 eV |
| ▸ | S49 | A" | 0.000 | 7.861 eV |
| ▸ | S50 | A" | 0.001 | 7.888 eV |
| ▸ | S51 | A" | 0.000 | 7.914 eV |
| ▸ | S52 | A' | 0.067 | 7.952 eV |
| ▸ | S53 | A" | 0.000 | 7.955 eV |
| ▸ | S54 | A' | 0.008 | 7.997 eV |
| ▸ | S55 | A' | 0.082 | 8.064 eV |
| ▸ | S56 | A" | 0.003 | 8.074 eV |
| ▸ | S57 | A" | 0.000 | 8.105 eV |
| ▸ | S58 | A" | 0.001 | 8.121 eV |
| ▸ | S59 | A" | 0.001 | 8.127 eV |
| ▸ | S60 | A' | 0.001 | 8.145 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28431.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 19:34:09
Legacy ID None
System
Full Name 1,3-Difluoropentacene
Short Name 1,3-difluoropentacene
Formula C22H12F2
Mass 314.3 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 |
|---|---|---|---|---|---|---|---|
| 1179 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix