TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.759 | 2.323 eV |
| ▸ | S2 | B2 | 0.759 | 2.323 eV |
| ▸ | S3 | A2 | 0.000 | 3.471 eV |
| ▸ | S4 | A2 | 0.000 | 3.535 eV |
| ▸ | S5 | A2 | 0.000 | 3.637 eV |
| ▸ | S6 | A1 | 0.000 | 3.680 eV |
| ▸ | S7 | B1 | 0.000 | 3.955 eV |
| ▸ | S8 | B2 | 0.000 | 3.955 eV |
| ▸ | S9 | A1 | 0.000 | 4.116 eV |
| ▸ | S10 | A1 | 0.000 | 4.133 eV |
| ▸ | S11 | B2 | 0.000 | 4.147 eV |
| ▸ | S12 | B1 | 0.000 | 4.148 eV |
| ▸ | S13 | B2 | 0.024 | 4.166 eV |
| ▸ | S14 | B1 | 0.025 | 4.166 eV |
| ▸ | S15 | A1 | 0.000 | 4.255 eV |
| ▸ | S16 | B2 | 0.423 | 4.257 eV |
| ▸ | S17 | B1 | 0.421 | 4.257 eV |
| ▸ | S18 | A1 | 0.000 | 4.293 eV |
| ▸ | S19 | A2 | 0.000 | 4.305 eV |
| ▸ | S20 | A2 | 0.000 | 4.335 eV |
| ▸ | S21 | A1 | 0.000 | 4.362 eV |
| ▸ | S22 | B2 | 0.000 | 4.414 eV |
| ▸ | S23 | B1 | 0.000 | 4.415 eV |
| ▸ | S24 | A2 | 0.000 | 4.490 eV |
| ▸ | S25 | A1 | 0.006 | 4.550 eV |
| ▸ | S26 | B2 | 0.876 | 4.559 eV |
| ▸ | S27 | B1 | 0.874 | 4.559 eV |
| ▸ | S28 | A2 | 0.000 | 4.605 eV |
| ▸ | S29 | A2 | 0.000 | 4.638 eV |
| ▸ | S30 | A1 | 0.000 | 4.676 eV |
| ▸ | S31 | B2 | 0.186 | 4.683 eV |
| ▸ | S32 | B1 | 0.189 | 4.683 eV |
| ▸ | S33 | A2 | 0.000 | 4.752 eV |
| ▸ | S34 | B1 | 0.000 | 4.933 eV |
| ▸ | S35 | B2 | 0.000 | 4.934 eV |
| ▸ | S36 | A2 | 0.000 | 4.962 eV |
| ▸ | S37 | B1 | 0.277 | 5.035 eV |
| ▸ | S38 | B2 | 0.277 | 5.035 eV |
| ▸ | S39 | A2 | 0.000 | 5.316 eV |
| ▸ | S40 | B2 | 0.000 | 5.335 eV |
| ▸ | S41 | B1 | 0.000 | 5.336 eV |
| ▸ | S42 | A1 | 0.000 | 5.409 eV |
| ▸ | S43 | A2 | 0.000 | 5.444 eV |
| ▸ | S44 | A2 | 0.000 | 5.579 eV |
| ▸ | S45 | A1 | 0.000 | 5.589 eV |
| ▸ | S46 | A1 | 0.000 | 5.645 eV |
| ▸ | S47 | A1 | 0.000 | 5.692 eV |
| ▸ | S48 | A2 | 0.000 | 5.718 eV |
| ▸ | S49 | B2 | 0.228 | 5.735 eV |
| ▸ | S50 | B1 | 0.226 | 5.735 eV |
| ▸ | S51 | B2 | 0.000 | 5.828 eV |
| ▸ | S52 | B1 | 0.000 | 5.828 eV |
| ▸ | S53 | A2 | 0.000 | 5.973 eV |
| ▸ | S54 | B1 | 0.000 | 5.987 eV |
| ▸ | S55 | B2 | 0.000 | 5.987 eV |
| ▸ | S56 | A1 | 0.000 | 6.008 eV |
| ▸ | S57 | B1 | 0.178 | 6.037 eV |
| ▸ | S58 | B2 | 0.178 | 6.038 eV |
| ▸ | S59 | A2 | 0.000 | 6.103 eV |
| ▸ | S60 | A2 | 0.000 | 6.318 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -92047.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 12:29:10
Added 2026-09-15 11:06:26
Legacy ID None
System
Full Name Palladium(II) hexadecafluorophthalocyanine
Short Name F16PdPc
Formula C32F16N8Pd
Mass 906.8 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 2337 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix