REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 1.030 eV | ||
| LUMO+2 | A" | 0 | 0.639 eV | ||
| LUMO+1 | A" | 0 | -0.036 eV | ||
| LUMO ● | A" | 0 | -0.911 eV | ||
| HOMO ● | A" | 2 | -6.546 eV | ||
| HOMO-1 | A" | 2 | -7.576 eV | ||
| HOMO-2 | A" | 2 | -8.342 eV | ||
| HOMO-3 | A" | 2 | -8.524 eV | ||
| HOMO-4 | A" | 2 | -9.279 eV | ||
| HOMO-5 | A" | 2 | -9.786 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21993.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:07:00
Legacy ID None
System
Full Name 5-Methylbenzo[a]pyrene
Short Name 5-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
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1363 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix