REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | 0.756 eV | ||
| LUMO+2 | A | 0 | 0.088 eV | ||
| LUMO+1 | A | 0 | -0.161 eV | ||
| LUMO ● | A | 0 | -0.230 eV | ||
| HOMO ● | A | 2 | -7.243 eV | ||
| HOMO-1 | A | 2 | -7.354 eV | ||
| HOMO-2 | A | 2 | -7.734 eV | ||
| HOMO-3 | A | 2 | -8.291 eV | ||
| HOMO-4 | A | 2 | -8.471 eV | ||
| HOMO-5 | A | 2 | -8.607 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31421.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 09:02:15
Legacy ID None
System
Full Name 1,2-Diphenyltriphenylene
Short Name diphenyl-triphenylene
Formula C30H20
Mass 380.5 u
Point Group C1
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
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2047 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix