REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | 0.063 eV | ||
| LUMO+2 | B | 0 | -0.069 eV | ||
| LUMO+1 | B | 0 | -1.264 eV | ||
| LUMO ● | A | 0 | -1.324 eV | ||
| HOMO ● | A | 2 | -7.280 eV | ||
| HOMO-1 | B | 2 | -7.299 eV | ||
| HOMO-2 | B | 2 | -8.401 eV | ||
| HOMO-3 | A | 2 | -8.646 eV | ||
| HOMO-4 | B | 2 | -8.702 eV | ||
| HOMO-5 | B | 2 | -9.009 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -305205.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 04:57:37
Added 2026-09-15 11:42:56
Legacy ID None
System
Full Name 1,2,3,4-Tetrabromocoronene
Short Name tetrabromcoronen
Formula C24H8Br4
Mass 615.9 u
Point Group C2
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 2376 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix