TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1u | 0.122 | 2.495 eV |
| ▸ | S2 | B3u | 0.020 | 3.503 eV |
| ▸ | S3 | B2g | 0.000 | 3.796 eV |
| ▸ | S4 | B2g | 0.000 | 3.891 eV |
| ▸ | S5 | B1u | 0.012 | 4.670 eV |
| ▸ | S6 | Ag | 0.000 | 4.796 eV |
| ▸ | S7 | B3u | 5.291 | 4.867 eV |
| ▸ | S8 | B1u | 0.009 | 5.028 eV |
| ▸ | S9 | B2g | 0.000 | 5.363 eV |
| ▸ | S10 | B1u | 0.021 | 5.674 eV |
| ▸ | S11 | B2g | 0.000 | 5.771 eV |
| ▸ | S12 | B1u | 0.000 | 5.870 eV |
| ▸ | S13 | Ag | 0.000 | 5.960 eV |
| ▸ | S14 | B3u | 0.042 | 5.986 eV |
| ▸ | S15 | Ag | 0.000 | 6.076 eV |
| ▸ | S16 | B2u | 0.000 | 6.248 eV |
| ▸ | S17 | B1g | 0.000 | 6.287 eV |
| ▸ | S18 | B3g | 0.000 | 6.292 eV |
| ▸ | S19 | B1u | 0.005 | 6.340 eV |
| ▸ | S20 | Au | 0.000 | 6.348 eV |
| ▸ | S21 | B1u | 0.429 | 6.463 eV |
| ▸ | S22 | Au | 0.000 | 6.538 eV |
| ▸ | S23 | B2u | 0.000 | 6.575 eV |
| ▸ | S24 | B3g | 0.000 | 6.598 eV |
| ▸ | S25 | B2g | 0.000 | 6.600 eV |
| ▸ | S26 | B1g | 0.000 | 6.688 eV |
| ▸ | S27 | Ag | 0.000 | 6.818 eV |
| ▸ | S28 | Ag | 0.000 | 6.891 eV |
| ▸ | S29 | B2g | 0.000 | 6.930 eV |
| ▸ | S30 | B3g | 0.000 | 6.941 eV |
| ▸ | S31 | B3u | 0.002 | 7.029 eV |
| ▸ | S32 | B2u | 0.000 | 7.072 eV |
| ▸ | S33 | B3u | 0.025 | 7.137 eV |
| ▸ | S34 | B1u | 0.075 | 7.204 eV |
| ▸ | S35 | Au | 0.000 | 7.315 eV |
| ▸ | S36 | B3g | 0.000 | 7.320 eV |
| ▸ | S37 | B2g | 0.000 | 7.332 eV |
| ▸ | S38 | B2u | 0.006 | 7.372 eV |
| ▸ | S39 | B3u | 0.003 | 7.374 eV |
| ▸ | S40 | B1g | 0.000 | 7.387 eV |
| ▸ | S41 | B2g | 0.000 | 7.581 eV |
| ▸ | S42 | B3u | 0.056 | 7.593 eV |
| ▸ | S43 | Au | 0.000 | 7.613 eV |
| ▸ | S44 | Ag | 0.000 | 7.641 eV |
| ▸ | S45 | Au | 0.000 | 7.670 eV |
| ▸ | S46 | B1u | 0.030 | 7.730 eV |
| ▸ | S47 | B3u | 0.297 | 7.780 eV |
| ▸ | S48 | B1g | 0.000 | 7.815 eV |
| ▸ | S49 | B2u | 0.025 | 7.866 eV |
| ▸ | S50 | B2g | 0.000 | 7.931 eV |
| ▸ | S51 | B1g | 0.000 | 7.963 eV |
| ▸ | S52 | B3g | 0.000 | 7.969 eV |
| ▸ | S53 | B2g | 0.000 | 7.993 eV |
| ▸ | S54 | Au | 0.000 | 8.017 eV |
| ▸ | S55 | B3u | 0.074 | 8.044 eV |
| ▸ | S56 | B3g | 0.000 | 8.053 eV |
| ▸ | S57 | Ag | 0.000 | 8.094 eV |
| ▸ | S58 | Au | 0.000 | 8.148 eV |
| ▸ | S59 | B3g | 0.000 | 8.218 eV |
| ▸ | S60 | Au | 0.000 | 8.298 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28430.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:55:03
Added 2026-09-10 20:12:38
Legacy ID None
System
Full Name 6,13-Difluoropentacene
Short Name 6,13-difluoropentacene
PubChem CID 15952176
Formula C22H12F2
Mass 314.3 u
Point Group D2h
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1388 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix