TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.013 | 2.649 eV |
| ▸ | S2 | B3u | 0.013 | 2.649 eV |
| ▸ | S3 | B1g | 0.000 | 3.629 eV |
| ▸ | S4 | Ag | 0.000 | 3.696 eV |
| ▸ | S5 | B1g | 0.000 | 3.711 eV |
| ▸ | S6 | B3g | 0.000 | 3.998 eV |
| ▸ | S7 | B2g | 0.000 | 3.998 eV |
| ▸ | S8 | Ag | 0.000 | 4.052 eV |
| ▸ | S9 | B3g | 0.000 | 4.105 eV |
| ▸ | S10 | B2g | 0.000 | 4.105 eV |
| ▸ | S11 | B2u | 1.422 | 4.155 eV |
| ▸ | S12 | B3u | 1.422 | 4.155 eV |
| ▸ | S13 | B1u | 0.000 | 4.174 eV |
| ▸ | S14 | Ag | 0.000 | 4.247 eV |
| ▸ | S15 | Au | 0.000 | 4.255 eV |
| ▸ | S16 | B1g | 0.000 | 4.641 eV |
| ▸ | S17 | B2u | 0.155 | 4.709 eV |
| ▸ | S18 | B3u | 0.155 | 4.709 eV |
| ▸ | S19 | Ag | 0.000 | 5.067 eV |
| ▸ | S20 | B1g | 0.000 | 5.162 eV |
| ▸ | S21 | B3u | 0.341 | 5.301 eV |
| ▸ | S22 | B2u | 0.341 | 5.301 eV |
| ▸ | S23 | B2g | 0.000 | 5.487 eV |
| ▸ | S24 | B3g | 0.000 | 5.487 eV |
| ▸ | S25 | B1g | 0.000 | 5.493 eV |
| ▸ | S26 | Ag | 0.000 | 5.671 eV |
| ▸ | S27 | B1g | 0.000 | 5.883 eV |
| ▸ | S28 | B1g | 0.000 | 5.923 eV |
| ▸ | S29 | Au | 0.000 | 6.002 eV |
| ▸ | S30 | Ag | 0.000 | 6.049 eV |
| ▸ | S31 | Au | 0.000 | 6.052 eV |
| ▸ | S32 | B1g | 0.000 | 6.100 eV |
| ▸ | S33 | Ag | 0.000 | 6.122 eV |
| ▸ | S34 | B1u | 0.000 | 6.142 eV |
| ▸ | S35 | Au | 0.000 | 6.153 eV |
| ▸ | S36 | B1u | 0.000 | 6.157 eV |
| ▸ | S37 | Ag | 0.000 | 6.187 eV |
| ▸ | S38 | Ag | 0.000 | 6.217 eV |
| ▸ | S39 | B3u | 0.063 | 6.224 eV |
| ▸ | S40 | B2u | 0.063 | 6.224 eV |
| ▸ | S41 | B1u | 0.002 | 6.234 eV |
| ▸ | S42 | B1u | 0.000 | 6.294 eV |
| ▸ | S43 | B1g | 0.000 | 6.363 eV |
| ▸ | S44 | B2g | 0.000 | 6.543 eV |
| ▸ | S45 | B3g | 0.000 | 6.543 eV |
| ▸ | S46 | B1g | 0.000 | 6.644 eV |
| ▸ | S47 | B3g | 0.000 | 6.657 eV |
| ▸ | S48 | B2g | 0.000 | 6.657 eV |
| ▸ | S49 | Ag | 0.000 | 6.661 eV |
| ▸ | S50 | Au | 0.000 | 6.661 eV |
| ▸ | S51 | B3g | 0.000 | 6.716 eV |
| ▸ | S52 | B2g | 0.000 | 6.716 eV |
| ▸ | S53 | B1u | 0.000 | 6.819 eV |
| ▸ | S54 | B2u | 0.100 | 6.888 eV |
| ▸ | S55 | B3u | 0.100 | 6.888 eV |
| ▸ | S56 | Au | 0.000 | 6.934 eV |
| ▸ | S57 | B1u | 0.001 | 7.041 eV |
| ▸ | S58 | B3u | 0.000 | 7.077 eV |
| ▸ | S59 | B2u | 0.000 | 7.077 eV |
| ▸ | S60 | B3g | 0.000 | 7.099 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30364.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:55:48
Added 2026-09-14 08:51:37
Legacy ID None
System
Full Name Palladium(II) porphine
Short Name PdP
Formula C20H12N4Pd
Mass 414.8 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 |
|---|---|---|---|---|---|---|---|
| 2023 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix