TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.714 | 3.290 eV |
| ▸ | S2 | B2 | 0.000 | 3.972 eV |
| ▸ | S3 | A1 | 0.001 | 4.383 eV |
| ▸ | S4 | B2 | 0.004 | 4.478 eV |
| ▸ | S5 | B2 | 0.000 | 4.749 eV |
| ▸ | S6 | A1 | 0.003 | 4.943 eV |
| ▸ | S7 | A1 | 0.004 | 4.991 eV |
| ▸ | S8 | B2 | 0.008 | 5.132 eV |
| ▸ | S9 | A1 | 0.727 | 5.759 eV |
| ▸ | S10 | B2 | 0.004 | 5.807 eV |
| ▸ | S11 | A2 | 0.000 | 6.075 eV |
| ▸ | S12 | A1 | 0.013 | 6.207 eV |
| ▸ | S13 | A2 | 0.000 | 6.244 eV |
| ▸ | S14 | B1 | 0.000 | 6.244 eV |
| ▸ | S15 | A1 | 0.000 | 6.259 eV |
| ▸ | S16 | B2 | 0.152 | 6.265 eV |
| ▸ | S17 | B1 | 0.000 | 6.344 eV |
| ▸ | S18 | A1 | 0.186 | 6.376 eV |
| ▸ | S19 | B1 | 0.000 | 6.581 eV |
| ▸ | S20 | A1 | 0.000 | 6.612 eV |
| ▸ | S21 | B2 | 1.029 | 6.676 eV |
| ▸ | S22 | A1 | 0.001 | 6.707 eV |
| ▸ | S23 | A2 | 0.000 | 6.716 eV |
| ▸ | S24 | A2 | 0.000 | 6.732 eV |
| ▸ | S25 | B2 | 0.069 | 6.761 eV |
| ▸ | S26 | B2 | 0.130 | 6.796 eV |
| ▸ | S27 | B2 | 0.683 | 6.907 eV |
| ▸ | S28 | A2 | 0.000 | 6.954 eV |
| ▸ | S29 | A1 | 0.138 | 6.978 eV |
| ▸ | S30 | B2 | 0.138 | 7.058 eV |
| ▸ | S31 | A1 | 0.817 | 7.139 eV |
| ▸ | S32 | A1 | 0.089 | 7.192 eV |
| ▸ | S33 | B2 | 0.003 | 7.218 eV |
| ▸ | S34 | B1 | 0.003 | 7.220 eV |
| ▸ | S35 | A1 | 0.921 | 7.302 eV |
| ▸ | S36 | A1 | 0.002 | 7.340 eV |
| ▸ | S37 | B2 | 0.408 | 7.353 eV |
| ▸ | S38 | B1 | 0.000 | 7.401 eV |
| ▸ | S39 | B2 | 0.091 | 7.455 eV |
| ▸ | S40 | A2 | 0.000 | 7.484 eV |
| ▸ | S41 | A2 | 0.000 | 7.552 eV |
| ▸ | S42 | A2 | 0.000 | 7.565 eV |
| ▸ | S43 | B1 | 0.001 | 7.585 eV |
| ▸ | S44 | B1 | 0.000 | 7.644 eV |
| ▸ | S45 | A2 | 0.000 | 7.658 eV |
| ▸ | S46 | B1 | 0.002 | 7.757 eV |
| ▸ | S47 | B1 | 0.001 | 7.800 eV |
| ▸ | S48 | A2 | 0.000 | 7.801 eV |
| ▸ | S49 | B1 | 0.000 | 7.833 eV |
| ▸ | S50 | A2 | 0.000 | 7.835 eV |
| ▸ | S51 | B2 | 0.428 | 7.840 eV |
| ▸ | S52 | A1 | 0.026 | 7.845 eV |
| ▸ | S53 | A1 | 0.260 | 7.916 eV |
| ▸ | S54 | B1 | 0.004 | 7.918 eV |
| ▸ | S55 | A2 | 0.000 | 7.962 eV |
| ▸ | S56 | A2 | 0.000 | 8.009 eV |
| ▸ | S57 | B1 | 0.000 | 8.021 eV |
| ▸ | S58 | B2 | 0.003 | 8.152 eV |
| ▸ | S59 | A2 | 0.000 | 8.169 eV |
| ▸ | S60 | A2 | 0.000 | 8.173 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45937.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:16:31
Added 2026-09-10 20:00:25
Legacy ID None
System
Full Name 3,10-Dichloroperylene
Short Name 3.10-dichlor-perylen
PubChem CID 129634965
Formula C20H10Cl2
Mass 321.2 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1325 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix