TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1u | 0.132 | 2.392 eV |
| ▸ | S2 | B3u | 0.442 | 3.293 eV |
| ▸ | S3 | B2g | 0.000 | 3.492 eV |
| ▸ | S4 | B2g | 0.000 | 3.878 eV |
| ▸ | S5 | B1u | 0.005 | 4.511 eV |
| ▸ | S6 | Ag | 0.000 | 4.525 eV |
| ▸ | S7 | B3u | 4.799 | 4.928 eV |
| ▸ | S8 | B1u | 0.042 | 5.049 eV |
| ▸ | S9 | B2g | 0.000 | 5.248 eV |
| ▸ | S10 | Au | 0.000 | 5.453 eV |
| ▸ | S11 | B3g | 0.000 | 5.454 eV |
| ▸ | S12 | Ag | 0.000 | 5.553 eV |
| ▸ | S13 | B1u | 0.001 | 5.603 eV |
| ▸ | S14 | B1u | 0.021 | 5.652 eV |
| ▸ | S15 | B3u | 0.004 | 5.652 eV |
| ▸ | S16 | B2g | 0.000 | 5.940 eV |
| ▸ | S17 | Ag | 0.000 | 6.078 eV |
| ▸ | S18 | B2u | 0.001 | 6.172 eV |
| ▸ | S19 | Au | 0.000 | 6.244 eV |
| ▸ | S20 | B1u | 0.443 | 6.315 eV |
| ▸ | S21 | B3g | 0.000 | 6.341 eV |
| ▸ | S22 | B2g | 0.000 | 6.493 eV |
| ▸ | S23 | Ag | 0.000 | 6.524 eV |
| ▸ | S24 | B1u | 0.000 | 6.589 eV |
| ▸ | S25 | B3u | 0.058 | 6.652 eV |
| ▸ | S26 | B1g | 0.000 | 6.654 eV |
| ▸ | S27 | Au | 0.000 | 6.824 eV |
| ▸ | S28 | B2g | 0.000 | 6.827 eV |
| ▸ | S29 | B3u | 0.000 | 6.889 eV |
| ▸ | S30 | Ag | 0.000 | 6.905 eV |
| ▸ | S31 | B3u | 0.000 | 6.955 eV |
| ▸ | S32 | B2g | 0.000 | 6.988 eV |
| ▸ | S33 | B3g | 0.000 | 7.129 eV |
| ▸ | S34 | B1g | 0.000 | 7.165 eV |
| ▸ | S35 | B2u | 0.020 | 7.191 eV |
| ▸ | S36 | B3g | 0.000 | 7.222 eV |
| ▸ | S37 | Au | 0.000 | 7.244 eV |
| ▸ | S38 | B1u | 0.039 | 7.268 eV |
| ▸ | S39 | B3g | 0.000 | 7.316 eV |
| ▸ | S40 | B1g | 0.000 | 7.414 eV |
| ▸ | S41 | B2u | 0.000 | 7.480 eV |
| ▸ | S42 | Ag | 0.000 | 7.489 eV |
| ▸ | S43 | B3u | 0.198 | 7.512 eV |
| ▸ | S44 | B2g | 0.000 | 7.541 eV |
| ▸ | S45 | B2u | 0.003 | 7.662 eV |
| ▸ | S46 | B1u | 0.055 | 7.694 eV |
| ▸ | S47 | B1g | 0.000 | 7.722 eV |
| ▸ | S48 | B3u | 0.187 | 7.747 eV |
| ▸ | S49 | B2u | 0.000 | 7.770 eV |
| ▸ | S50 | B3g | 0.000 | 7.892 eV |
| ▸ | S51 | Ag | 0.000 | 7.909 eV |
| ▸ | S52 | B1u | 0.072 | 7.911 eV |
| ▸ | S53 | B2g | 0.000 | 7.945 eV |
| ▸ | S54 | B2u | 0.000 | 7.986 eV |
| ▸ | S55 | Au | 0.000 | 8.016 eV |
| ▸ | S56 | B3u | 0.031 | 8.047 eV |
| ▸ | S57 | B1g | 0.000 | 8.064 eV |
| ▸ | S58 | Au | 0.000 | 8.073 eV |
| ▸ | S59 | B2g | 0.000 | 8.091 eV |
| ▸ | S60 | B1g | 0.000 | 8.096 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -60841.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 19:32:58
Added 2026-09-15 11:14:16
Legacy ID None
System
Full Name 1,2,3,4,5,6,7,8,9,10,11,12,13,14-Tetradecafluoropentacene
Short Name PFP
PubChem CID 12143313
Formula C22F14
Mass 530.2 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 |
|---|---|---|---|---|---|---|---|
| 2344 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix