TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.211 | 3.516 eV |
| ▸ | S2 | A' | 0.043 | 3.750 eV |
| ▸ | S3 | A" | 0.000 | 3.868 eV |
| ▸ | S4 | A' | 0.027 | 4.344 eV |
| ▸ | S5 | A' | 0.026 | 4.654 eV |
| ▸ | S6 | A' | 0.539 | 4.763 eV |
| ▸ | S7 | A' | 0.138 | 4.789 eV |
| ▸ | S8 | A' | 0.135 | 5.091 eV |
| ▸ | S9 | A' | 0.026 | 5.162 eV |
| ▸ | S10 | A' | 0.324 | 5.237 eV |
| ▸ | S11 | A' | 0.097 | 5.300 eV |
| ▸ | S12 | A' | 0.330 | 5.497 eV |
| ▸ | S13 | A' | 0.271 | 5.543 eV |
| ▸ | S14 | A" | 0.000 | 5.624 eV |
| ▸ | S15 | A' | 0.003 | 5.826 eV |
| ▸ | S16 | A' | 0.050 | 5.981 eV |
| ▸ | S17 | A' | 0.001 | 6.069 eV |
| ▸ | S18 | A' | 0.089 | 6.258 eV |
| ▸ | S19 | A' | 0.038 | 6.283 eV |
| ▸ | S20 | A" | 0.000 | 6.332 eV |
| ▸ | S21 | A' | 0.394 | 6.340 eV |
| ▸ | S22 | A" | 0.000 | 6.400 eV |
| ▸ | S23 | A' | 0.162 | 6.416 eV |
| ▸ | S24 | A' | 0.045 | 6.480 eV |
| ▸ | S25 | A" | 0.001 | 6.543 eV |
| ▸ | S26 | A' | 0.237 | 6.606 eV |
| ▸ | S27 | A' | 0.060 | 6.653 eV |
| ▸ | S28 | A" | 0.000 | 6.860 eV |
| ▸ | S29 | A' | 0.817 | 6.868 eV |
| ▸ | S30 | A' | 0.536 | 6.886 eV |
| ▸ | S31 | A" | 0.001 | 6.924 eV |
| ▸ | S32 | A' | 0.126 | 6.996 eV |
| ▸ | S33 | A" | 0.000 | 7.029 eV |
| ▸ | S34 | A' | 0.083 | 7.096 eV |
| ▸ | S35 | A" | 0.000 | 7.105 eV |
| ▸ | S36 | A" | 0.000 | 7.142 eV |
| ▸ | S37 | A' | 0.511 | 7.147 eV |
| ▸ | S38 | A' | 0.189 | 7.176 eV |
| ▸ | S39 | A" | 0.000 | 7.211 eV |
| ▸ | S40 | A" | 0.000 | 7.286 eV |
| ▸ | S41 | A' | 0.377 | 7.286 eV |
| ▸ | S42 | A' | 0.439 | 7.334 eV |
| ▸ | S43 | A" | 0.000 | 7.364 eV |
| ▸ | S44 | A' | 0.003 | 7.393 eV |
| ▸ | S45 | A" | 0.002 | 7.412 eV |
| ▸ | S46 | A" | 0.000 | 7.435 eV |
| ▸ | S47 | A' | 0.973 | 7.465 eV |
| ▸ | S48 | A" | 0.000 | 7.518 eV |
| ▸ | S49 | A" | 0.000 | 7.555 eV |
| ▸ | S50 | A" | 0.001 | 7.603 eV |
| ▸ | S51 | A' | 0.030 | 7.630 eV |
| ▸ | S52 | A" | 0.000 | 7.661 eV |
| ▸ | S53 | A" | 0.008 | 7.669 eV |
| ▸ | S54 | A' | 0.291 | 7.734 eV |
| ▸ | S55 | A" | 0.000 | 7.752 eV |
| ▸ | S56 | A" | 0.001 | 7.760 eV |
| ▸ | S57 | A' | 0.074 | 7.810 eV |
| ▸ | S58 | A" | 0.000 | 7.816 eV |
| ▸ | S59 | A" | 0.001 | 7.823 eV |
| ▸ | S60 | A' | 0.018 | 7.880 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27119.37
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:56:21
Added 2026-09-10 19:51:45
Legacy ID None
System
Full Name 2H-coronen-1-one
Short Name 2h-coronen-1-one
PubChem CID 57459469
Formula C24H12O
Mass 316.4 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 |
|---|---|---|---|---|---|---|---|
| 1276 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix