TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.649 | 3.344 eV |
| ▸ | S2 | A' | 0.000 | 4.004 eV |
| ▸ | S3 | A' | 0.003 | 4.399 eV |
| ▸ | S4 | A' | 0.001 | 4.502 eV |
| ▸ | S5 | A' | 0.000 | 4.792 eV |
| ▸ | S6 | A' | 0.001 | 5.013 eV |
| ▸ | S7 | A' | 0.003 | 5.065 eV |
| ▸ | S8 | A' | 0.001 | 5.209 eV |
| ▸ | S9 | A' | 0.747 | 5.800 eV |
| ▸ | S10 | A' | 0.009 | 5.855 eV |
| ▸ | S11 | A" | 0.000 | 6.118 eV |
| ▸ | S12 | A' | 0.006 | 6.247 eV |
| ▸ | S13 | A' | 0.187 | 6.269 eV |
| ▸ | S14 | A" | 0.000 | 6.272 eV |
| ▸ | S15 | A" | 0.000 | 6.352 eV |
| ▸ | S16 | A' | 0.052 | 6.399 eV |
| ▸ | S17 | A' | 0.107 | 6.445 eV |
| ▸ | S18 | A" | 0.000 | 6.585 eV |
| ▸ | S19 | A" | 0.000 | 6.661 eV |
| ▸ | S20 | A' | 0.017 | 6.670 eV |
| ▸ | S21 | A' | 0.600 | 6.696 eV |
| ▸ | S22 | A' | 0.546 | 6.745 eV |
| ▸ | S23 | A" | 0.000 | 6.793 eV |
| ▸ | S24 | A' | 0.068 | 6.810 eV |
| ▸ | S25 | A' | 0.185 | 6.880 eV |
| ▸ | S26 | A' | 0.304 | 6.986 eV |
| ▸ | S27 | A" | 0.001 | 7.022 eV |
| ▸ | S28 | A' | 0.122 | 7.081 eV |
| ▸ | S29 | A' | 0.250 | 7.202 eV |
| ▸ | S30 | A' | 0.229 | 7.217 eV |
| ▸ | S31 | A' | 0.059 | 7.234 eV |
| ▸ | S32 | A" | 0.000 | 7.282 eV |
| ▸ | S33 | A' | 1.669 | 7.334 eV |
| ▸ | S34 | A" | 0.003 | 7.345 eV |
| ▸ | S35 | A' | 0.015 | 7.369 eV |
| ▸ | S36 | A' | 0.045 | 7.372 eV |
| ▸ | S37 | A" | 0.000 | 7.456 eV |
| ▸ | S38 | A' | 0.474 | 7.472 eV |
| ▸ | S39 | A" | 0.000 | 7.518 eV |
| ▸ | S40 | A" | 0.001 | 7.540 eV |
| ▸ | S41 | A" | 0.000 | 7.593 eV |
| ▸ | S42 | A" | 0.000 | 7.634 eV |
| ▸ | S43 | A' | 0.341 | 7.649 eV |
| ▸ | S44 | A" | 0.003 | 7.700 eV |
| ▸ | S45 | A" | 0.000 | 7.781 eV |
| ▸ | S46 | A" | 0.000 | 7.812 eV |
| ▸ | S47 | A' | 0.189 | 7.874 eV |
| ▸ | S48 | A" | 0.001 | 7.882 eV |
| ▸ | S49 | A" | 0.000 | 7.885 eV |
| ▸ | S50 | A" | 0.003 | 7.919 eV |
| ▸ | S51 | A" | 0.000 | 7.966 eV |
| ▸ | S52 | A' | 0.134 | 8.012 eV |
| ▸ | S53 | A" | 0.000 | 8.014 eV |
| ▸ | S54 | A" | 0.004 | 8.078 eV |
| ▸ | S55 | A" | 0.000 | 8.092 eV |
| ▸ | S56 | A' | 0.075 | 8.181 eV |
| ▸ | S57 | A" | 0.000 | 8.194 eV |
| ▸ | S58 | A" | 0.001 | 8.267 eV |
| ▸ | S59 | A' | 0.002 | 8.306 eV |
| ▸ | S60 | A" | 0.000 | 8.328 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33430.47
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:09:01
Added 2026-09-10 19:54:48
Legacy ID None
System
Full Name 3-Chloroperylene
Short Name 3-chloroperylene
PubChem CID 181865
Formula C20H11Cl
Mass 286.8 u
Point Group Cs
Orientation xy
Aliases Perylene, 3-chloro-
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 |
|---|---|---|---|---|---|---|---|
| 1295 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix