TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.720 | 2.376 eV |
| ▸ | S2 | B3u | 0.720 | 2.376 eV |
| ▸ | S3 | B1g | 0.000 | 3.470 eV |
| ▸ | S4 | Ag | 0.000 | 3.537 eV |
| ▸ | S5 | B1u | 0.000 | 3.728 eV |
| ▸ | S6 | B1g | 0.000 | 3.730 eV |
| ▸ | S7 | B3g | 0.000 | 4.093 eV |
| ▸ | S8 | B2g | 0.000 | 4.093 eV |
| ▸ | S9 | Ag | 0.000 | 4.146 eV |
| ▸ | S10 | B2g | 0.000 | 4.154 eV |
| ▸ | S11 | B3g | 0.000 | 4.154 eV |
| ▸ | S12 | B1g | 0.000 | 4.173 eV |
| ▸ | S13 | B3u | 0.002 | 4.193 eV |
| ▸ | S14 | B2u | 0.002 | 4.193 eV |
| ▸ | S15 | Ag | 0.000 | 4.195 eV |
| ▸ | S16 | B1g | 0.000 | 4.397 eV |
| ▸ | S17 | B1g | 0.000 | 4.420 eV |
| ▸ | S18 | B3g | 0.000 | 4.484 eV |
| ▸ | S19 | B2g | 0.000 | 4.484 eV |
| ▸ | S20 | B3u | 0.861 | 4.543 eV |
| ▸ | S21 | B2u | 0.861 | 4.543 eV |
| ▸ | S22 | Ag | 0.000 | 4.547 eV |
| ▸ | S23 | B3u | 0.020 | 4.631 eV |
| ▸ | S24 | B2u | 0.020 | 4.631 eV |
| ▸ | S25 | B1g | 0.000 | 4.658 eV |
| ▸ | S26 | B1u | 0.006 | 4.687 eV |
| ▸ | S27 | B1g | 0.000 | 4.692 eV |
| ▸ | S28 | B3u | 0.740 | 4.698 eV |
| ▸ | S29 | B2u | 0.740 | 4.698 eV |
| ▸ | S30 | Au | 0.000 | 4.747 eV |
| ▸ | S31 | B1u | 0.000 | 4.762 eV |
| ▸ | S32 | Au | 0.000 | 4.820 eV |
| ▸ | S33 | B2u | 0.014 | 4.855 eV |
| ▸ | S34 | B3u | 0.014 | 4.855 eV |
| ▸ | S35 | Ag | 0.000 | 4.946 eV |
| ▸ | S36 | B1g | 0.000 | 5.028 eV |
| ▸ | S37 | B2u | 0.247 | 5.296 eV |
| ▸ | S38 | B3u | 0.247 | 5.296 eV |
| ▸ | S39 | Au | 0.000 | 5.448 eV |
| ▸ | S40 | B1g | 0.000 | 5.465 eV |
| ▸ | S41 | B1g | 0.000 | 5.476 eV |
| ▸ | S42 | B2g | 0.000 | 5.483 eV |
| ▸ | S43 | B3g | 0.000 | 5.483 eV |
| ▸ | S44 | B1g | 0.000 | 5.535 eV |
| ▸ | S45 | Ag | 0.000 | 5.550 eV |
| ▸ | S46 | Ag | 0.000 | 5.675 eV |
| ▸ | S47 | B2u | 0.328 | 5.695 eV |
| ▸ | S48 | B3u | 0.328 | 5.695 eV |
| ▸ | S49 | Ag | 0.000 | 5.741 eV |
| ▸ | S50 | Au | 0.000 | 5.780 eV |
| ▸ | S51 | B1g | 0.000 | 5.886 eV |
| ▸ | S52 | B3g | 0.000 | 5.929 eV |
| ▸ | S53 | B2g | 0.000 | 5.929 eV |
| ▸ | S54 | B2g | 0.000 | 5.994 eV |
| ▸ | S55 | B3g | 0.000 | 5.994 eV |
| ▸ | S56 | B3u | 0.161 | 6.065 eV |
| ▸ | S57 | B2u | 0.161 | 6.065 eV |
| ▸ | S58 | Au | 0.000 | 6.177 eV |
| ▸ | S59 | B1u | 0.000 | 6.184 eV |
| ▸ | S60 | B2u | 1.325 | 6.236 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48833.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 15:28:43
Added 2026-09-15 11:19:04
Legacy ID None
System
Full Name Palladium(II) phthalocyanine
Short Name PdPc
Formula C32H16N8Pd
Mass 619.0 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 2348 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix