TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.000 | 2.553 eV |
| ▸ | S2 | A" | 0.000 | 2.553 eV |
| ▸ | S3 | A" | 0.000 | 3.557 eV |
| ▸ | S4 | A" | 0.000 | 3.637 eV |
| ▸ | S5 | A' | 0.000 | 3.671 eV |
| ▸ | S6 | A' | 2.048 | 3.893 eV |
| ▸ | S7 | A" | 2.048 | 3.893 eV |
| ▸ | S8 | A' | 0.001 | 3.999 eV |
| ▸ | S9 | A" | 0.002 | 4.001 eV |
| ▸ | S10 | A' | 0.000 | 4.030 eV |
| ▸ | S11 | A' | 0.000 | 4.080 eV |
| ▸ | S12 | A" | 0.000 | 4.085 eV |
| ▸ | S13 | A' | 0.000 | 4.085 eV |
| ▸ | S14 | A' | 0.000 | 4.172 eV |
| ▸ | S15 | A" | 0.000 | 4.297 eV |
| ▸ | S16 | A" | 0.200 | 4.588 eV |
| ▸ | S17 | A' | 0.200 | 4.588 eV |
| ▸ | S18 | A" | 0.000 | 4.656 eV |
| ▸ | S19 | A" | 0.000 | 4.901 eV |
| ▸ | S20 | A' | 0.000 | 4.943 eV |
| ▸ | S21 | A' | 0.001 | 4.947 eV |
| ▸ | S22 | A" | 0.026 | 4.999 eV |
| ▸ | S23 | A' | 0.026 | 5.000 eV |
| ▸ | S24 | A" | 0.000 | 5.023 eV |
| ▸ | S25 | A" | 0.000 | 5.055 eV |
| ▸ | S26 | A' | 0.253 | 5.171 eV |
| ▸ | S27 | A" | 0.253 | 5.171 eV |
| ▸ | S28 | A' | 0.003 | 5.217 eV |
| ▸ | S29 | A' | 0.009 | 5.259 eV |
| ▸ | S30 | A" | 0.010 | 5.259 eV |
| ▸ | S31 | A' | 0.004 | 5.295 eV |
| ▸ | S32 | A' | 0.001 | 5.321 eV |
| ▸ | S33 | A" | 0.001 | 5.343 eV |
| ▸ | S34 | A" | 0.037 | 5.349 eV |
| ▸ | S35 | A' | 0.037 | 5.349 eV |
| ▸ | S36 | A" | 0.043 | 5.383 eV |
| ▸ | S37 | A' | 0.078 | 5.391 eV |
| ▸ | S38 | A" | 0.000 | 5.398 eV |
| ▸ | S39 | A" | 0.034 | 5.399 eV |
| ▸ | S40 | A' | 0.000 | 5.438 eV |
| ▸ | S41 | A' | 0.001 | 5.446 eV |
| ▸ | S42 | A" | 0.001 | 5.446 eV |
| ▸ | S43 | A' | 0.000 | 5.457 eV |
| ▸ | S44 | A" | 0.001 | 5.467 eV |
| ▸ | S45 | A' | 0.002 | 5.468 eV |
| ▸ | S46 | A" | 0.002 | 5.478 eV |
| ▸ | S47 | A' | 0.017 | 5.526 eV |
| ▸ | S48 | A" | 0.065 | 5.531 eV |
| ▸ | S49 | A' | 0.052 | 5.533 eV |
| ▸ | S50 | A" | 0.000 | 5.544 eV |
| ▸ | S51 | A" | 0.000 | 5.546 eV |
| ▸ | S52 | A" | 0.001 | 5.593 eV |
| ▸ | S53 | A' | 0.012 | 5.594 eV |
| ▸ | S54 | A" | 0.011 | 5.594 eV |
| ▸ | S55 | A' | 0.000 | 5.624 eV |
| ▸ | S56 | A' | 0.008 | 5.667 eV |
| ▸ | S57 | A" | 0.007 | 5.667 eV |
| ▸ | S58 | A' | 0.000 | 5.717 eV |
| ▸ | S59 | A' | 0.002 | 5.750 eV |
| ▸ | S60 | A" | 0.004 | 5.762 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -55509.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 18:03:45
Added 2026-09-15 11:20:03
Legacy ID None
System
Full Name Palladium(II) 5,10,15,20-tetraphenylporphyrin
Short Name PdTPP
Formula C44H28N4Pd
Mass 719.2 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 2349 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix