REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | -0.671 eV | ||
| LUMO+2 | A" | 0 | -0.837 eV | ||
| LUMO+1 | A" | 0 | -0.924 eV | ||
| LUMO ● | A" | 0 | -2.467 eV | ||
| HOMO ● | A" | 2 | -7.383 eV | ||
| HOMO-1 | A" | 2 | -8.096 eV | ||
| HOMO-2 | A" | 2 | -8.322 eV | ||
| HOMO-3 | A' | 2 | -8.400 eV | ||
| HOMO-4 | A" | 2 | -8.771 eV | ||
| HOMO-5 | A" | 2 | -8.985 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -175486.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:33:11
Added 2026-09-15 11:31:51
Legacy ID None
System
Full Name 1,2-Dibromopyranthrene-8,16-dione
Short Name dibromopyranthrene-8,16-dione
Formula C30H12Br2O2
Mass 564.2 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2363 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix