TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 1.018 | 1.680 eV |
| ▸ | S2 | A | 0.000 | 2.142 eV |
| ▸ | S3 | A | 0.000 | 2.153 eV |
| ▸ | S4 | A | 0.000 | 2.269 eV |
| ▸ | S5 | B | 0.000 | 2.332 eV |
| ▸ | S6 | B | 0.000 | 2.426 eV |
| ▸ | S7 | A | 0.000 | 2.722 eV |
| ▸ | S8 | A | 0.000 | 2.743 eV |
| ▸ | S9 | A | 0.002 | 2.822 eV |
| ▸ | S10 | B | 0.022 | 2.948 eV |
| ▸ | S11 | B | 0.000 | 3.209 eV |
| ▸ | S12 | B | 0.144 | 3.267 eV |
| ▸ | S13 | B | 0.000 | 3.309 eV |
| ▸ | S14 | A | 0.000 | 3.336 eV |
| ▸ | S15 | A | 0.000 | 3.673 eV |
| ▸ | S16 | B | 0.004 | 3.770 eV |
| ▸ | S17 | A | 0.000 | 3.796 eV |
| ▸ | S18 | B | 0.443 | 3.800 eV |
| ▸ | S19 | B | 0.001 | 3.836 eV |
| ▸ | S20 | A | 0.000 | 4.099 eV |
| ▸ | S21 | A | 0.000 | 4.219 eV |
| ▸ | S22 | A | 0.000 | 4.391 eV |
| ▸ | S23 | A | 0.002 | 4.423 eV |
| ▸ | S24 | B | 0.000 | 4.426 eV |
| ▸ | S25 | B | 0.009 | 4.461 eV |
| ▸ | S26 | A | 0.000 | 4.614 eV |
| ▸ | S27 | B | 0.004 | 4.670 eV |
| ▸ | S28 | B | 0.000 | 4.766 eV |
| ▸ | S29 | B | 0.521 | 4.803 eV |
| ▸ | S30 | A | 0.000 | 4.841 eV |
| ▸ | S31 | A | 0.000 | 4.908 eV |
| ▸ | S32 | A | 0.000 | 4.915 eV |
| ▸ | S33 | B | 0.000 | 5.082 eV |
| ▸ | S34 | B | 0.005 | 5.119 eV |
| ▸ | S35 | B | 1.492 | 5.178 eV |
| ▸ | S36 | A | 0.000 | 5.193 eV |
| ▸ | S37 | A | 0.000 | 5.313 eV |
| ▸ | S38 | A | 0.000 | 5.318 eV |
| ▸ | S39 | B | 0.096 | 5.341 eV |
| ▸ | S40 | B | 0.000 | 5.379 eV |
| ▸ | S41 | A | 0.000 | 5.407 eV |
| ▸ | S42 | A | 0.000 | 5.537 eV |
| ▸ | S43 | B | 0.000 | 5.572 eV |
| ▸ | S44 | A | 0.018 | 5.576 eV |
| ▸ | S45 | B | 0.246 | 5.643 eV |
| ▸ | S46 | A | 0.000 | 5.647 eV |
| ▸ | S47 | B | 0.032 | 5.652 eV |
| ▸ | S48 | B | 0.029 | 5.656 eV |
| ▸ | S49 | B | 0.266 | 5.695 eV |
| ▸ | S50 | B | 0.001 | 5.777 eV |
| ▸ | S51 | A | 0.018 | 5.795 eV |
| ▸ | S52 | B | 0.000 | 5.868 eV |
| ▸ | S53 | A | 0.000 | 5.943 eV |
| ▸ | S54 | A | 0.001 | 5.965 eV |
| ▸ | S55 | B | 0.443 | 6.000 eV |
| ▸ | S56 | B | 1.449 | 6.010 eV |
| ▸ | S57 | A | 0.017 | 6.011 eV |
| ▸ | S58 | A | 0.000 | 6.053 eV |
| ▸ | S59 | A | 0.021 | 6.130 eV |
| ▸ | S60 | B | 0.001 | 6.142 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -118054.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 19:01:15
Added 2026-09-15 11:21:07
Legacy ID None
System
Full Name Palladium bis(1,3-dithiole-2-thione-4,5-dithiolate)
Short Name Pd(dmit)2
Formula C6PdS10
Mass 499.1 u
Point Group C2
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2350 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix