TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.000 | 4.431 eV |
| ▸ | S2 | B1 | 0.000 | 4.679 eV |
| ▸ | S3 | A1 | 0.013 | 4.887 eV |
| ▸ | S4 | B1 | 0.013 | 4.887 eV |
| ▸ | S5 | A1 | 1.096 | 5.535 eV |
| ▸ | S6 | B1 | 1.095 | 5.536 eV |
| ▸ | S7 | B1 | 0.124 | 5.735 eV |
| ▸ | S8 | A1 | 0.123 | 5.735 eV |
| ▸ | S9 | B1 | 0.000 | 5.966 eV |
| ▸ | S10 | A1 | 0.021 | 6.522 eV |
| ▸ | S11 | B1 | 0.021 | 6.522 eV |
| ▸ | S12 | A1 | 0.000 | 6.540 eV |
| ▸ | S13 | B1 | 0.000 | 6.848 eV |
| ▸ | S14 | A1 | 0.153 | 6.925 eV |
| ▸ | S15 | B1 | 0.154 | 6.925 eV |
| ▸ | S16 | A2 | 0.000 | 7.157 eV |
| ▸ | S17 | B1 | 0.365 | 7.169 eV |
| ▸ | S18 | A1 | 0.364 | 7.169 eV |
| ▸ | S19 | B1 | 0.000 | 7.200 eV |
| ▸ | S20 | B2 | 0.000 | 7.227 eV |
| ▸ | S21 | A2 | 0.000 | 7.227 eV |
| ▸ | S22 | B2 | 0.005 | 7.276 eV |
| ▸ | S23 | A2 | 0.000 | 7.395 eV |
| ▸ | S24 | B2 | 0.000 | 7.395 eV |
| ▸ | S25 | A2 | 0.000 | 7.425 eV |
| ▸ | S26 | B2 | 0.000 | 7.425 eV |
| ▸ | S27 | A1 | 0.000 | 7.432 eV |
| ▸ | S28 | A2 | 0.000 | 7.433 eV |
| ▸ | S29 | B1 | 0.549 | 7.502 eV |
| ▸ | S30 | A1 | 0.548 | 7.502 eV |
| ▸ | S31 | B2 | 0.017 | 7.543 eV |
| ▸ | S32 | A1 | 0.002 | 7.570 eV |
| ▸ | S33 | B1 | 0.002 | 7.571 eV |
| ▸ | S34 | A2 | 0.000 | 7.596 eV |
| ▸ | S35 | B2 | 0.000 | 7.596 eV |
| ▸ | S36 | B2 | 0.000 | 7.930 eV |
| ▸ | S37 | A2 | 0.000 | 7.931 eV |
| ▸ | S38 | A1 | 0.000 | 7.964 eV |
| ▸ | S39 | A1 | 0.528 | 7.998 eV |
| ▸ | S40 | B1 | 0.527 | 7.998 eV |
| ▸ | S41 | B2 | 0.000 | 8.086 eV |
| ▸ | S42 | A2 | 0.000 | 8.086 eV |
| ▸ | S43 | B2 | 0.002 | 8.116 eV |
| ▸ | S44 | A2 | 0.000 | 8.146 eV |
| ▸ | S45 | A2 | 0.000 | 8.211 eV |
| ▸ | S46 | B2 | 0.001 | 8.300 eV |
| ▸ | S47 | B2 | 0.000 | 8.356 eV |
| ▸ | S48 | A2 | 0.000 | 8.356 eV |
| ▸ | S49 | B1 | 0.000 | 8.454 eV |
| ▸ | S50 | A1 | 0.000 | 8.561 eV |
| ▸ | S51 | B2 | 0.000 | 8.582 eV |
| ▸ | S52 | A2 | 0.000 | 8.582 eV |
| ▸ | S53 | A2 | 0.000 | 8.592 eV |
| ▸ | S54 | B2 | 0.000 | 8.618 eV |
| ▸ | S55 | A2 | 0.000 | 8.622 eV |
| ▸ | S56 | A2 | 0.000 | 8.663 eV |
| ▸ | S57 | B2 | 0.000 | 8.664 eV |
| ▸ | S58 | A1 | 0.000 | 8.890 eV |
| ▸ | S59 | B2 | 0.000 | 8.968 eV |
| ▸ | S60 | A2 | 0.000 | 8.968 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18849.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:14:35
Added 2026-09-10 21:42:06
Legacy ID None
System
Full Name Triphenylene
Short Name triphenylene
PubChem CID 9170
Formula C18H12
Mass 228.3 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 1755 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix