REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 2.301 eV | ||
| LUMO+2 | B1 | 0 | 2.194 eV | ||
| LUMO+1 | B1 | 0 | 0.708 eV | ||
| LUMO ● | A2 | 0 | -1.057 eV | ||
| HOMO ● | B1 | 2 | -7.606 eV | ||
| HOMO-1 | A2 | 2 | -7.792 eV | ||
| HOMO-2 | B1 | 2 | -8.278 eV | ||
| HOMO-3 | B2 | 2 | -10.726 eV | ||
| HOMO-4 | B1 | 2 | -10.879 eV | ||
| HOMO-5 | A1 | 2 | -10.940 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -12561.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:54:10
Legacy ID None
System
Full Name Acenaphthylene
Short Name acenaphthylene
Formula C12H8
Mass 152.2 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1555 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix