TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.005 | 3.558 eV |
| ▸ | S2 | — | 0.033 | 3.843 eV |
| ▸ | S3 | — | 0.008 | 4.104 eV |
| ▸ | S4 | — | 0.117 | 4.599 eV |
| ▸ | S5 | — | 0.316 | 4.640 eV |
| ▸ | S6 | — | 0.005 | 4.732 eV |
| ▸ | S7 | — | 0.905 | 4.845 eV |
| ▸ | S8 | — | 0.884 | 4.883 eV |
| ▸ | S9 | — | 0.100 | 5.020 eV |
| ▸ | S10 | — | 0.094 | 5.111 eV |
| ▸ | S11 | — | 0.085 | 5.144 eV |
| ▸ | S12 | — | 0.067 | 5.227 eV |
| ▸ | S13 | — | 0.015 | 5.561 eV |
| ▸ | S14 | — | 0.034 | 5.618 eV |
| ▸ | S15 | — | 0.011 | 5.784 eV |
| ▸ | S16 | — | 0.058 | 5.845 eV |
| ▸ | S17 | — | 0.010 | 5.890 eV |
| ▸ | S18 | — | 0.004 | 5.979 eV |
| ▸ | S19 | — | 0.017 | 6.078 eV |
| ▸ | S20 | — | 0.002 | 6.082 eV |
| ▸ | S21 | — | 0.010 | 6.111 eV |
| ▸ | S22 | — | 0.001 | 6.197 eV |
| ▸ | S23 | — | 0.038 | 6.314 eV |
| ▸ | S24 | — | 0.041 | 6.356 eV |
| ▸ | S25 | — | 0.009 | 6.427 eV |
| ▸ | S26 | — | 0.025 | 6.545 eV |
| ▸ | S27 | — | 0.066 | 6.654 eV |
| ▸ | S28 | — | 0.004 | 6.687 eV |
| ▸ | S29 | — | 0.850 | 6.794 eV |
| ▸ | S30 | — | 0.120 | 6.815 eV |
| ▸ | S31 | — | 0.026 | 6.850 eV |
| ▸ | S32 | — | 0.233 | 6.858 eV |
| ▸ | S33 | — | 0.472 | 6.930 eV |
| ▸ | S34 | — | 0.006 | 6.955 eV |
| ▸ | S35 | — | 0.170 | 6.956 eV |
| ▸ | S36 | — | 0.440 | 7.054 eV |
| ▸ | S37 | — | 0.323 | 7.057 eV |
| ▸ | S38 | — | 0.098 | 7.080 eV |
| ▸ | S39 | — | 0.008 | 7.113 eV |
| ▸ | S40 | — | 0.473 | 7.142 eV |
| ▸ | S41 | — | 0.011 | 7.153 eV |
| ▸ | S42 | — | 0.010 | 7.199 eV |
| ▸ | S43 | — | 0.094 | 7.242 eV |
| ▸ | S44 | — | 0.426 | 7.298 eV |
| ▸ | S45 | — | 0.019 | 7.312 eV |
| ▸ | S46 | — | 0.068 | 7.384 eV |
| ▸ | S47 | — | 0.135 | 7.386 eV |
| ▸ | S48 | — | 0.046 | 7.482 eV |
| ▸ | S49 | — | 0.576 | 7.485 eV |
| ▸ | S50 | — | 0.035 | 7.519 eV |
| ▸ | S51 | — | 0.067 | 7.528 eV |
| ▸ | S52 | — | 0.178 | 7.554 eV |
| ▸ | S53 | — | 0.156 | 7.570 eV |
| ▸ | S54 | — | 0.068 | 7.611 eV |
| ▸ | S55 | — | 0.133 | 7.621 eV |
| ▸ | S56 | — | 0.040 | 7.665 eV |
| ▸ | S57 | — | 0.190 | 7.669 eV |
| ▸ | S58 | — | 0.023 | 7.697 eV |
| ▸ | S59 | — | 0.404 | 7.730 eV |
| ▸ | S60 | — | 0.046 | 7.746 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29225.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:59:38
Added 2026-09-10 19:20:48
Legacy ID None
System
Full Name 1-Coronen-1-ylethanone
Short Name 1-(coronen-1-yl)ethan-1-one
PubChem CID 71409407
Formula C26H14O
Mass 342.4 u
Point Group C1
Orientation xy
Aliases Acetylcoronen
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 |
|---|---|---|---|---|---|---|---|
| 1113 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix