TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B2 | 0.118 | 2.606 eV |
| ▸ | S2 | A1 | 0.014 | 3.545 eV |
| ▸ | S3 | B2 | 0.000 | 3.834 eV |
| ▸ | S4 | B2 | 0.001 | 3.991 eV |
| ▸ | S5 | A1 | 0.779 | 4.811 eV |
| ▸ | S6 | B2 | 0.023 | 4.928 eV |
| ▸ | S7 | A1 | 4.639 | 4.942 eV |
| ▸ | S8 | B2 | 0.001 | 4.946 eV |
| ▸ | S9 | B2 | 0.001 | 5.349 eV |
| ▸ | S10 | B2 | 0.000 | 5.434 eV |
| ▸ | S11 | B2 | 0.008 | 5.797 eV |
| ▸ | S12 | B2 | 0.000 | 5.827 eV |
| ▸ | S13 | A1 | 0.000 | 5.898 eV |
| ▸ | S14 | B1 | 0.000 | 5.996 eV |
| ▸ | S15 | A1 | 0.003 | 6.023 eV |
| ▸ | S16 | B1 | 0.000 | 6.067 eV |
| ▸ | S17 | A1 | 0.000 | 6.231 eV |
| ▸ | S18 | A2 | 0.000 | 6.244 eV |
| ▸ | S19 | A2 | 0.000 | 6.371 eV |
| ▸ | S20 | B1 | 0.000 | 6.405 eV |
| ▸ | S21 | B2 | 0.309 | 6.429 eV |
| ▸ | S22 | B2 | 0.109 | 6.447 eV |
| ▸ | S23 | A2 | 0.000 | 6.472 eV |
| ▸ | S24 | B1 | 0.000 | 6.549 eV |
| ▸ | S25 | A2 | 0.000 | 6.670 eV |
| ▸ | S26 | B2 | 0.002 | 6.670 eV |
| ▸ | S27 | A1 | 0.000 | 6.769 eV |
| ▸ | S28 | A1 | 0.001 | 6.858 eV |
| ▸ | S29 | A1 | 0.000 | 6.936 eV |
| ▸ | S30 | B1 | 0.000 | 6.987 eV |
| ▸ | S31 | B2 | 0.008 | 6.991 eV |
| ▸ | S32 | A2 | 0.000 | 7.027 eV |
| ▸ | S33 | A1 | 0.000 | 7.077 eV |
| ▸ | S34 | B2 | 0.009 | 7.119 eV |
| ▸ | S35 | B1 | 0.000 | 7.176 eV |
| ▸ | S36 | B2 | 0.024 | 7.229 eV |
| ▸ | S37 | A2 | 0.000 | 7.233 eV |
| ▸ | S38 | A2 | 0.000 | 7.359 eV |
| ▸ | S39 | A1 | 0.058 | 7.387 eV |
| ▸ | S40 | B2 | 0.009 | 7.419 eV |
| ▸ | S41 | A2 | 0.000 | 7.421 eV |
| ▸ | S42 | A1 | 0.001 | 7.470 eV |
| ▸ | S43 | B1 | 0.000 | 7.557 eV |
| ▸ | S44 | A1 | 0.002 | 7.674 eV |
| ▸ | S45 | B2 | 0.071 | 7.745 eV |
| ▸ | S46 | B1 | 0.012 | 7.782 eV |
| ▸ | S47 | A2 | 0.000 | 7.814 eV |
| ▸ | S48 | B1 | 0.002 | 7.826 eV |
| ▸ | S49 | A2 | 0.000 | 7.890 eV |
| ▸ | S50 | A1 | 0.322 | 7.905 eV |
| ▸ | S51 | B1 | 0.000 | 7.906 eV |
| ▸ | S52 | B2 | 0.003 | 7.910 eV |
| ▸ | S53 | A2 | 0.000 | 7.925 eV |
| ▸ | S54 | B1 | 0.003 | 7.990 eV |
| ▸ | S55 | A2 | 0.000 | 7.991 eV |
| ▸ | S56 | B2 | 0.009 | 8.049 eV |
| ▸ | S57 | A2 | 0.000 | 8.077 eV |
| ▸ | S58 | A1 | 0.065 | 8.111 eV |
| ▸ | S59 | B1 | 0.001 | 8.121 eV |
| ▸ | S60 | A1 | 0.002 | 8.168 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28431.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 19:47:30
Legacy ID None
System
Full Name 2,3-Difluoropentacene
Short Name 2,3-difluoropentacene
Formula C22H12F2
Mass 314.3 u
Point Group C2v
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 1254 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix