TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 1.097 | 2.126 eV |
| ▸ | S2 | B2 | 1.097 | 2.126 eV |
| ▸ | S3 | A2 | 0.000 | 3.196 eV |
| ▸ | S4 | A2 | 0.000 | 3.323 eV |
| ▸ | S5 | A2 | 0.000 | 3.367 eV |
| ▸ | S6 | B1 | 0.054 | 3.544 eV |
| ▸ | S7 | B2 | 0.054 | 3.544 eV |
| ▸ | S8 | A1 | 0.000 | 3.595 eV |
| ▸ | S9 | A2 | 0.000 | 3.603 eV |
| ▸ | S10 | A2 | 0.000 | 3.658 eV |
| ▸ | S11 | A1 | 0.000 | 3.860 eV |
| ▸ | S12 | B1 | 0.200 | 3.881 eV |
| ▸ | S13 | B2 | 0.200 | 3.881 eV |
| ▸ | S14 | A1 | 0.000 | 3.883 eV |
| ▸ | S15 | A2 | 0.000 | 4.006 eV |
| ▸ | S16 | A1 | 0.000 | 4.146 eV |
| ▸ | S17 | A2 | 0.000 | 4.185 eV |
| ▸ | S18 | B1 | 0.000 | 4.190 eV |
| ▸ | S19 | B2 | 0.000 | 4.190 eV |
| ▸ | S20 | B1 | 0.067 | 4.278 eV |
| ▸ | S21 | B2 | 0.067 | 4.279 eV |
| ▸ | S22 | A1 | 0.000 | 4.299 eV |
| ▸ | S23 | B2 | 0.000 | 4.300 eV |
| ▸ | S24 | B1 | 0.001 | 4.301 eV |
| ▸ | S25 | A1 | 0.000 | 4.394 eV |
| ▸ | S26 | B2 | 0.043 | 4.407 eV |
| ▸ | S27 | B1 | 0.044 | 4.407 eV |
| ▸ | S28 | B1 | 0.000 | 4.450 eV |
| ▸ | S29 | B2 | 0.000 | 4.451 eV |
| ▸ | S30 | B1 | 2.060 | 4.518 eV |
| ▸ | S31 | B2 | 2.062 | 4.518 eV |
| ▸ | S32 | A2 | 0.000 | 4.735 eV |
| ▸ | S33 | A1 | 0.004 | 4.833 eV |
| ▸ | S34 | A1 | 0.000 | 4.840 eV |
| ▸ | S35 | B2 | 0.000 | 4.845 eV |
| ▸ | S36 | B1 | 0.000 | 4.845 eV |
| ▸ | S37 | A1 | 0.003 | 4.853 eV |
| ▸ | S38 | A1 | 0.000 | 4.855 eV |
| ▸ | S39 | A2 | 0.000 | 4.894 eV |
| ▸ | S40 | A2 | 0.000 | 4.908 eV |
| ▸ | S41 | A2 | 0.000 | 4.919 eV |
| ▸ | S42 | A2 | 0.000 | 4.965 eV |
| ▸ | S43 | B1 | 0.071 | 4.981 eV |
| ▸ | S44 | B2 | 0.071 | 4.982 eV |
| ▸ | S45 | B2 | 1.032 | 5.013 eV |
| ▸ | S46 | B1 | 1.033 | 5.014 eV |
| ▸ | S47 | A2 | 0.000 | 5.069 eV |
| ▸ | S48 | A2 | 0.000 | 5.099 eV |
| ▸ | S49 | A2 | 0.000 | 5.276 eV |
| ▸ | S50 | A2 | 0.000 | 5.302 eV |
| ▸ | S51 | B2 | 0.084 | 5.403 eV |
| ▸ | S52 | B1 | 0.085 | 5.403 eV |
| ▸ | S53 | A2 | 0.000 | 5.469 eV |
| ▸ | S54 | B2 | 0.005 | 5.503 eV |
| ▸ | S55 | B1 | 0.003 | 5.503 eV |
| ▸ | S56 | B1 | 0.950 | 5.528 eV |
| ▸ | S57 | B2 | 0.947 | 5.528 eV |
| ▸ | S58 | A1 | 0.000 | 5.529 eV |
| ▸ | S59 | A2 | 0.000 | 5.531 eV |
| ▸ | S60 | A1 | 0.000 | 5.532 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -65553.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 04:04:29
Added 2026-09-15 11:17:35
Legacy ID None
System
Full Name Palladium(II) 2,3-naphthalocyanine
Short Name PdNc
Formula C48H24N8Pd
Mass 819.2 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 |
|---|---|---|---|---|---|---|---|
| 2347 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix