TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.117 | 2.593 eV |
| ▸ | S2 | Bu | 0.015 | 3.545 eV |
| ▸ | S3 | Ag | 0.000 | 3.812 eV |
| ▸ | S4 | Ag | 0.000 | 3.974 eV |
| ▸ | S5 | Ag | 0.000 | 4.826 eV |
| ▸ | S6 | Bu | 2.998 | 4.852 eV |
| ▸ | S7 | Bu | 0.026 | 4.925 eV |
| ▸ | S8 | Bu | 2.399 | 5.006 eV |
| ▸ | S9 | Ag | 0.000 | 5.375 eV |
| ▸ | S10 | Bu | 0.016 | 5.393 eV |
| ▸ | S11 | Bu | 0.008 | 5.780 eV |
| ▸ | S12 | Ag | 0.000 | 5.796 eV |
| ▸ | S13 | Ag | 0.000 | 5.912 eV |
| ▸ | S14 | Bu | 0.039 | 5.993 eV |
| ▸ | S15 | Au | 0.000 | 6.012 eV |
| ▸ | S16 | Au | 0.000 | 6.068 eV |
| ▸ | S17 | Ag | 0.000 | 6.220 eV |
| ▸ | S18 | Bg | 0.000 | 6.405 eV |
| ▸ | S19 | Bu | 0.003 | 6.426 eV |
| ▸ | S20 | Au | 0.000 | 6.427 eV |
| ▸ | S21 | Bg | 0.000 | 6.430 eV |
| ▸ | S22 | Bu | 0.383 | 6.473 eV |
| ▸ | S23 | Au | 0.001 | 6.522 eV |
| ▸ | S24 | Bg | 0.000 | 6.548 eV |
| ▸ | S25 | Ag | 0.000 | 6.668 eV |
| ▸ | S26 | Ag | 0.000 | 6.766 eV |
| ▸ | S27 | Bg | 0.000 | 6.795 eV |
| ▸ | S28 | Bu | 0.005 | 6.870 eV |
| ▸ | S29 | Ag | 0.000 | 6.893 eV |
| ▸ | S30 | Au | 0.000 | 6.986 eV |
| ▸ | S31 | Ag | 0.000 | 7.004 eV |
| ▸ | S32 | Bu | 0.003 | 7.060 eV |
| ▸ | S33 | Ag | 0.000 | 7.145 eV |
| ▸ | S34 | Au | 0.000 | 7.148 eV |
| ▸ | S35 | Bu | 0.029 | 7.205 eV |
| ▸ | S36 | Bg | 0.000 | 7.224 eV |
| ▸ | S37 | Au | 0.002 | 7.318 eV |
| ▸ | S38 | Bu | 0.063 | 7.379 eV |
| ▸ | S39 | Bg | 0.000 | 7.390 eV |
| ▸ | S40 | Ag | 0.000 | 7.414 eV |
| ▸ | S41 | Bu | 0.003 | 7.463 eV |
| ▸ | S42 | Au | 0.002 | 7.499 eV |
| ▸ | S43 | Ag | 0.000 | 7.665 eV |
| ▸ | S44 | Bg | 0.000 | 7.687 eV |
| ▸ | S45 | Bu | 0.103 | 7.733 eV |
| ▸ | S46 | Bg | 0.000 | 7.734 eV |
| ▸ | S47 | Bg | 0.000 | 7.750 eV |
| ▸ | S48 | Bg | 0.000 | 7.905 eV |
| ▸ | S49 | Ag | 0.000 | 7.909 eV |
| ▸ | S50 | Bu | 0.303 | 7.924 eV |
| ▸ | S51 | Au | 0.000 | 7.932 eV |
| ▸ | S52 | Au | 0.006 | 7.988 eV |
| ▸ | S53 | Au | 0.000 | 7.989 eV |
| ▸ | S54 | Ag | 0.000 | 8.042 eV |
| ▸ | S55 | Bg | 0.000 | 8.052 eV |
| ▸ | S56 | Bg | 0.000 | 8.084 eV |
| ▸ | S57 | Au | 0.003 | 8.102 eV |
| ▸ | S58 | Bu | 0.068 | 8.106 eV |
| ▸ | S59 | Bg | 0.000 | 8.184 eV |
| ▸ | S60 | Bu | 0.031 | 8.191 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28431.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:43:19
Added 2026-09-10 19:51:24
Legacy ID None
System
Full Name 2,9-Difluoropentacene
Short Name 2,9-difluoropentacene
PubChem CID 21977175
Formula C22H12F2
Mass 314.3 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 1274 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix