REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.763 eV | ||
| LUMO+2 | A" | 0 | -0.198 eV | ||
| LUMO+1 | A" | 0 | -0.340 eV | ||
| LUMO ● | A" | 0 | -1.060 eV | ||
| HOMO ● | A" | 2 | -7.696 eV | ||
| HOMO-1 | A" | 2 | -7.754 eV | ||
| HOMO-2 | A" | 2 | -8.359 eV | ||
| HOMO-3 | A' | 2 | -8.988 eV | ||
| HOMO-4 | A" | 2 | -9.642 eV | ||
| HOMO-5 | A" | 2 | -9.695 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
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Scene
| 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