TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.000 | 3.590 eV |
| ▸ | S2 | A' | 0.005 | 3.900 eV |
| ▸ | S3 | A' | 0.019 | 4.702 eV |
| ▸ | S4 | A' | 0.021 | 4.731 eV |
| ▸ | S5 | A' | 0.007 | 4.747 eV |
| ▸ | S6 | A' | 1.323 | 4.900 eV |
| ▸ | S7 | A' | 1.181 | 4.925 eV |
| ▸ | S8 | A' | 0.040 | 5.052 eV |
| ▸ | S9 | A' | 0.008 | 5.160 eV |
| ▸ | S10 | A' | 0.013 | 5.191 eV |
| ▸ | S11 | A' | 0.024 | 5.240 eV |
| ▸ | S12 | A' | 0.004 | 5.671 eV |
| ▸ | S13 | A' | 0.002 | 5.739 eV |
| ▸ | S14 | A' | 0.004 | 5.875 eV |
| ▸ | S15 | A' | 0.003 | 6.050 eV |
| ▸ | S16 | A' | 0.000 | 6.065 eV |
| ▸ | S17 | A' | 0.000 | 6.100 eV |
| ▸ | S18 | A' | 0.007 | 6.298 eV |
| ▸ | S19 | A' | 0.002 | 6.355 eV |
| ▸ | S20 | A' | 0.004 | 6.416 eV |
| ▸ | S21 | A" | 0.000 | 6.439 eV |
| ▸ | S22 | A' | 0.027 | 6.566 eV |
| ▸ | S23 | A' | 0.003 | 6.600 eV |
| ▸ | S24 | A" | 0.000 | 6.741 eV |
| ▸ | S25 | A' | 0.083 | 6.750 eV |
| ▸ | S26 | A" | 0.000 | 6.801 eV |
| ▸ | S27 | A' | 0.016 | 6.825 eV |
| ▸ | S28 | A" | 0.000 | 6.875 eV |
| ▸ | S29 | A" | 0.000 | 6.893 eV |
| ▸ | S30 | A' | 1.000 | 6.897 eV |
| ▸ | S31 | A' | 0.361 | 6.936 eV |
| ▸ | S32 | A" | 0.000 | 6.964 eV |
| ▸ | S33 | A' | 1.172 | 7.020 eV |
| ▸ | S34 | A' | 0.117 | 7.055 eV |
| ▸ | S35 | A' | 0.215 | 7.076 eV |
| ▸ | S36 | A" | 0.000 | 7.078 eV |
| ▸ | S37 | A" | 0.000 | 7.151 eV |
| ▸ | S38 | A' | 0.433 | 7.189 eV |
| ▸ | S39 | A" | 0.000 | 7.220 eV |
| ▸ | S40 | A' | 1.084 | 7.319 eV |
| ▸ | S41 | A" | 0.000 | 7.331 eV |
| ▸ | S42 | A" | 0.000 | 7.398 eV |
| ▸ | S43 | A" | 0.000 | 7.446 eV |
| ▸ | S44 | A' | 0.653 | 7.491 eV |
| ▸ | S45 | A" | 0.002 | 7.544 eV |
| ▸ | S46 | A' | 0.692 | 7.580 eV |
| ▸ | S47 | A" | 0.003 | 7.586 eV |
| ▸ | S48 | A" | 0.001 | 7.630 eV |
| ▸ | S49 | A' | 0.203 | 7.646 eV |
| ▸ | S50 | A" | 0.000 | 7.650 eV |
| ▸ | S51 | A' | 0.011 | 7.659 eV |
| ▸ | S52 | A" | 0.000 | 7.664 eV |
| ▸ | S53 | A" | 0.000 | 7.692 eV |
| ▸ | S54 | A' | 0.212 | 7.768 eV |
| ▸ | S55 | A" | 0.007 | 7.780 eV |
| ▸ | S56 | A' | 0.181 | 7.795 eV |
| ▸ | S57 | A' | 0.421 | 7.813 eV |
| ▸ | S58 | A" | 0.000 | 7.839 eV |
| ▸ | S59 | A" | 0.000 | 7.863 eV |
| ▸ | S60 | A" | 0.000 | 7.879 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37579.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:39:46
Added 2026-09-10 19:23:03
Legacy ID None
System
Full Name 1-Chlorocoronene
Short Name 1-chlorocoronene
PubChem CID 11609696
Formula C24H11Cl
Mass 334.8 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1124 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix