TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.019 | 3.494 eV |
| ▸ | S2 | A' | 0.083 | 3.757 eV |
| ▸ | S3 | A" | 0.000 | 3.881 eV |
| ▸ | S4 | A' | 0.226 | 4.475 eV |
| ▸ | S5 | A' | 0.565 | 4.548 eV |
| ▸ | S6 | A' | 0.073 | 4.700 eV |
| ▸ | S7 | A' | 0.189 | 4.787 eV |
| ▸ | S8 | A' | 0.456 | 4.879 eV |
| ▸ | S9 | A' | 0.063 | 5.017 eV |
| ▸ | S10 | A' | 0.315 | 5.059 eV |
| ▸ | S11 | A' | 0.288 | 5.128 eV |
| ▸ | S12 | A' | 0.256 | 5.300 eV |
| ▸ | S13 | A' | 0.181 | 5.548 eV |
| ▸ | S14 | A' | 0.047 | 5.584 eV |
| ▸ | S15 | A' | 0.020 | 5.726 eV |
| ▸ | S16 | A' | 0.025 | 5.808 eV |
| ▸ | S17 | A" | 0.000 | 5.861 eV |
| ▸ | S18 | A' | 0.015 | 5.915 eV |
| ▸ | S19 | A' | 0.053 | 6.123 eV |
| ▸ | S20 | A' | 0.037 | 6.151 eV |
| ▸ | S21 | A" | 0.000 | 6.180 eV |
| ▸ | S22 | A' | 0.063 | 6.247 eV |
| ▸ | S23 | A' | 0.036 | 6.279 eV |
| ▸ | S24 | A' | 0.021 | 6.354 eV |
| ▸ | S25 | A' | 0.062 | 6.428 eV |
| ▸ | S26 | A' | 0.017 | 6.493 eV |
| ▸ | S27 | A" | 0.000 | 6.521 eV |
| ▸ | S28 | A' | 0.154 | 6.596 eV |
| ▸ | S29 | A" | 0.000 | 6.772 eV |
| ▸ | S30 | A' | 1.015 | 6.809 eV |
| ▸ | S31 | A" | 0.000 | 6.847 eV |
| ▸ | S32 | A' | 0.100 | 6.851 eV |
| ▸ | S33 | A' | 0.676 | 6.937 eV |
| ▸ | S34 | A" | 0.000 | 7.010 eV |
| ▸ | S35 | A' | 0.153 | 7.032 eV |
| ▸ | S36 | A' | 0.053 | 7.107 eV |
| ▸ | S37 | A' | 0.600 | 7.149 eV |
| ▸ | S38 | A" | 0.000 | 7.156 eV |
| ▸ | S39 | A" | 0.001 | 7.192 eV |
| ▸ | S40 | A' | 0.191 | 7.199 eV |
| ▸ | S41 | A" | 0.000 | 7.210 eV |
| ▸ | S42 | A' | 0.003 | 7.294 eV |
| ▸ | S43 | A" | 0.000 | 7.305 eV |
| ▸ | S44 | A" | 0.000 | 7.313 eV |
| ▸ | S45 | A' | 0.804 | 7.343 eV |
| ▸ | S46 | A" | 0.001 | 7.390 eV |
| ▸ | S47 | A' | 0.505 | 7.438 eV |
| ▸ | S48 | A" | 0.000 | 7.444 eV |
| ▸ | S49 | A' | 0.260 | 7.499 eV |
| ▸ | S50 | A" | 0.000 | 7.545 eV |
| ▸ | S51 | A' | 0.522 | 7.552 eV |
| ▸ | S52 | A" | 0.001 | 7.563 eV |
| ▸ | S53 | A" | 0.000 | 7.594 eV |
| ▸ | S54 | A' | 0.209 | 7.634 eV |
| ▸ | S55 | A' | 0.397 | 7.642 eV |
| ▸ | S56 | A" | 0.000 | 7.644 eV |
| ▸ | S57 | A' | 0.170 | 7.681 eV |
| ▸ | S58 | A" | 0.001 | 7.693 eV |
| ▸ | S59 | A" | 0.000 | 7.707 eV |
| ▸ | S60 | A" | 0.001 | 7.780 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28156.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:34:19
Added 2026-09-10 21:09:12
Legacy ID None
System
Full Name Coronene-1-carbaldehyde
Short Name coronene-1-carbaldehyde
PubChem CID 14121113
Formula C25H12O
Mass 328.4 u
Point Group Cs
Orientation xy
Aliases transcoronal
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 |
|---|---|---|---|---|---|---|---|
| 1627 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix