REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.955 eV | ||
| LUMO+2 | A" | 0 | 0.821 eV | ||
| LUMO+1 | A" | 0 | 0.335 eV | ||
| LUMO ● | A" | 0 | -1.114 eV | ||
| HOMO ● | A" | 2 | -6.345 eV | ||
| HOMO-1 | A" | 2 | -8.187 eV | ||
| HOMO-2 | A" | 2 | -8.341 eV | ||
| HOMO-3 | A" | 2 | -8.393 eV | ||
| HOMO-4 | A" | 2 | -8.532 eV | ||
| HOMO-5 | A" | 2 | -10.310 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.79
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:50:57
Added 2026-09-10 19:58:21
Legacy ID None
System
Full Name 3-Methylperylene
Short Name 3-methylperylene
PubChem CID 32415
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
3-Methylperylen
Perylene, 3-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1315 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix