TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.914 eV |
| ▸ | S2 | A' | 0.015 | 4.200 eV |
| ▸ | S3 | A' | 0.199 | 4.406 eV |
| ▸ | S4 | A' | 0.006 | 4.745 eV |
| ▸ | S5 | A' | 0.002 | 4.804 eV |
| ▸ | S6 | A' | 0.912 | 5.169 eV |
| ▸ | S7 | A' | 0.783 | 5.417 eV |
| ▸ | S8 | A' | 0.347 | 5.504 eV |
| ▸ | S9 | A' | 0.175 | 5.619 eV |
| ▸ | S10 | A' | 0.075 | 5.886 eV |
| ▸ | S11 | A' | 0.121 | 6.201 eV |
| ▸ | S12 | A' | 0.110 | 6.248 eV |
| ▸ | S13 | A" | 0.000 | 6.288 eV |
| ▸ | S14 | A' | 0.146 | 6.337 eV |
| ▸ | S15 | A' | 0.121 | 6.457 eV |
| ▸ | S16 | A' | 0.009 | 6.565 eV |
| ▸ | S17 | A" | 0.000 | 6.706 eV |
| ▸ | S18 | A' | 0.020 | 6.793 eV |
| ▸ | S19 | A' | 0.106 | 6.825 eV |
| ▸ | S20 | A" | 0.001 | 6.898 eV |
| ▸ | S21 | A' | 0.055 | 6.929 eV |
| ▸ | S22 | A' | 0.177 | 6.941 eV |
| ▸ | S23 | A" | 0.000 | 7.130 eV |
| ▸ | S24 | A' | 0.250 | 7.142 eV |
| ▸ | S25 | A" | 0.000 | 7.208 eV |
| ▸ | S26 | A' | 0.128 | 7.243 eV |
| ▸ | S27 | A" | 0.001 | 7.254 eV |
| ▸ | S28 | A' | 0.099 | 7.313 eV |
| ▸ | S29 | A' | 0.220 | 7.343 eV |
| ▸ | S30 | A" | 0.001 | 7.349 eV |
| ▸ | S31 | A" | 0.000 | 7.413 eV |
| ▸ | S32 | A" | 0.001 | 7.430 eV |
| ▸ | S33 | A" | 0.000 | 7.494 eV |
| ▸ | S34 | A' | 0.220 | 7.509 eV |
| ▸ | S35 | A' | 0.111 | 7.557 eV |
| ▸ | S36 | A" | 0.002 | 7.564 eV |
| ▸ | S37 | A" | 0.001 | 7.629 eV |
| ▸ | S38 | A" | 0.001 | 7.635 eV |
| ▸ | S39 | A" | 0.007 | 7.676 eV |
| ▸ | S40 | A' | 0.572 | 7.687 eV |
| ▸ | S41 | A' | 0.193 | 7.763 eV |
| ▸ | S42 | A" | 0.001 | 7.867 eV |
| ▸ | S43 | A' | 0.196 | 7.890 eV |
| ▸ | S44 | A" | 0.002 | 7.904 eV |
| ▸ | S45 | A" | 0.001 | 8.025 eV |
| ▸ | S46 | A" | 0.002 | 8.086 eV |
| ▸ | S47 | A" | 0.000 | 8.098 eV |
| ▸ | S48 | A" | 0.000 | 8.183 eV |
| ▸ | S49 | A" | 0.000 | 8.196 eV |
| ▸ | S50 | A' | 0.211 | 8.215 eV |
| ▸ | S51 | A' | 0.000 | 8.324 eV |
| ▸ | S52 | A" | 0.001 | 8.326 eV |
| ▸ | S53 | A" | 0.000 | 8.377 eV |
| ▸ | S54 | A' | 0.001 | 8.391 eV |
| ▸ | S55 | A' | 0.064 | 8.397 eV |
| ▸ | S56 | A" | 0.000 | 8.412 eV |
| ▸ | S57 | A" | 0.000 | 8.419 eV |
| ▸ | S58 | A' | 0.280 | 8.533 eV |
| ▸ | S59 | A" | 0.000 | 8.543 eV |
| ▸ | S60 | A" | 0.000 | 8.585 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21933.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:46:54
Added 2026-09-10 21:41:54
Legacy ID None
System
Full Name Triphenylene-2-carbaldehyde
Short Name triphenylene-2-carbaldehyde
PubChem CID 13375435
Formula C19H12O
Mass 256.3 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 |
|---|---|---|---|---|---|---|---|
| 1754 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix