REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 1.034 eV | ||
| LUMO+2 | A" | 0 | 0.658 eV | ||
| LUMO+1 | A" | 0 | -0.036 eV | ||
| LUMO ● | A" | 0 | -0.917 eV | ||
| HOMO ● | A" | 2 | -6.515 eV | ||
| HOMO-1 | A" | 2 | -7.572 eV | ||
| HOMO-2 | A" | 2 | -8.399 eV | ||
| HOMO-3 | A" | 2 | -8.518 eV | ||
| HOMO-4 | A" | 2 | -9.222 eV | ||
| HOMO-5 | A" | 2 | -9.773 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21993.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 19:31:59
Legacy ID None
System
Full Name 12-Methylbenzo[a]pyrene
Short Name 12-methylbenzo[a]pyrene
Formula C21H14
Mass 266.3 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
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1169 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix