TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.009 | 2.536 eV |
| ▸ | S2 | B2u | 0.009 | 2.536 eV |
| ▸ | S3 | B3g | 0.000 | 3.934 eV |
| ▸ | S4 | B2g | 0.000 | 3.934 eV |
| ▸ | S5 | B2u | 1.613 | 4.231 eV |
| ▸ | S6 | B3u | 1.613 | 4.231 eV |
| ▸ | S7 | B1g | 0.000 | 4.333 eV |
| ▸ | S8 | Ag | 0.000 | 4.407 eV |
| ▸ | S9 | B3u | 0.449 | 4.568 eV |
| ▸ | S10 | B2u | 0.449 | 4.568 eV |
| ▸ | S11 | B1g | 0.000 | 4.677 eV |
| ▸ | S12 | Ag | 0.000 | 4.903 eV |
| ▸ | S13 | B1g | 0.000 | 5.082 eV |
| ▸ | S14 | Ag | 0.000 | 5.099 eV |
| ▸ | S15 | B3u | 0.457 | 5.198 eV |
| ▸ | S16 | B2u | 0.457 | 5.198 eV |
| ▸ | S17 | B1g | 0.000 | 5.351 eV |
| ▸ | S18 | Ag | 0.000 | 5.558 eV |
| ▸ | S19 | B1g | 0.000 | 5.603 eV |
| ▸ | S20 | Ag | 0.000 | 5.603 eV |
| ▸ | S21 | Au | 0.000 | 5.714 eV |
| ▸ | S22 | Au | 0.000 | 5.750 eV |
| ▸ | S23 | B1u | 0.002 | 5.766 eV |
| ▸ | S24 | B1g | 0.000 | 6.018 eV |
| ▸ | S25 | B1u | 0.000 | 6.202 eV |
| ▸ | S26 | B1u | 0.002 | 6.230 eV |
| ▸ | S27 | Au | 0.000 | 6.296 eV |
| ▸ | S28 | Ag | 0.000 | 6.310 eV |
| ▸ | S29 | Au | 0.000 | 6.486 eV |
| ▸ | S30 | B1g | 0.000 | 6.553 eV |
| ▸ | S31 | Ag | 0.000 | 6.723 eV |
| ▸ | S32 | B3g | 0.000 | 6.804 eV |
| ▸ | S33 | B2g | 0.000 | 6.804 eV |
| ▸ | S34 | B2u | 0.147 | 6.818 eV |
| ▸ | S35 | B3u | 0.147 | 6.818 eV |
| ▸ | S36 | B2g | 0.000 | 6.869 eV |
| ▸ | S37 | B3g | 0.000 | 6.869 eV |
| ▸ | S38 | Au | 0.000 | 6.879 eV |
| ▸ | S39 | Au | 0.000 | 6.889 eV |
| ▸ | S40 | B1g | 0.000 | 6.943 eV |
| ▸ | S41 | B1u | 0.007 | 6.951 eV |
| ▸ | S42 | B3u | 0.005 | 6.987 eV |
| ▸ | S43 | B2u | 0.005 | 6.987 eV |
| ▸ | S44 | B2u | 0.095 | 7.089 eV |
| ▸ | S45 | B3u | 0.095 | 7.089 eV |
| ▸ | S46 | B2u | 0.003 | 7.167 eV |
| ▸ | S47 | B3u | 0.003 | 7.167 eV |
| ▸ | S48 | Au | 0.000 | 7.228 eV |
| ▸ | S49 | B1g | 0.000 | 7.236 eV |
| ▸ | S50 | B1u | 0.000 | 7.261 eV |
| ▸ | S51 | B2g | 0.000 | 7.362 eV |
| ▸ | S52 | B3g | 0.000 | 7.362 eV |
| ▸ | S53 | B1g | 0.000 | 7.405 eV |
| ▸ | S54 | B2g | 0.000 | 7.420 eV |
| ▸ | S55 | B3g | 0.000 | 7.420 eV |
| ▸ | S56 | B2g | 0.000 | 7.478 eV |
| ▸ | S57 | B3g | 0.000 | 7.478 eV |
| ▸ | S58 | B3g | 0.000 | 7.503 eV |
| ▸ | S59 | B2g | 0.000 | 7.503 eV |
| ▸ | S60 | Ag | 0.000 | 7.528 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -75307.29
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:10:38
Added 2026-09-14 08:51:59
Legacy ID None
System
Full Name Zinc(II) porphine
Short Name ZnP
Formula C20H12N4Zn
Mass 373.7 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 |
|---|---|---|---|---|---|---|---|
| 2024 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix