REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | -0.587 eV | ||
| LUMO+2 | A | 0 | -0.631 eV | ||
| LUMO+1 | B | 0 | -0.727 eV | ||
| LUMO ● | A | 0 | -0.762 eV | ||
| HOMO ● | A | 2 | -6.832 eV | ||
| HOMO-1 | B | 2 | -6.858 eV | ||
| HOMO-2 | B | 2 | -6.925 eV | ||
| HOMO-3 | A | 2 | -6.960 eV | ||
| HOMO-4 | A | 2 | -8.381 eV | ||
| HOMO-5 | B | 2 | -8.442 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50121.48
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 05:37:58
Added 2026-09-15 07:22:52
Legacy ID None
System
Full Name 1-Coronen-1-ylcoronene
Short Name 1,1'-bicoronene
Formula C48H22
Mass 598.7 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2096 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix