REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.537 eV | ||
| LUMO+2 | A" | 0 | 0.076 eV | ||
| LUMO+1 | A" | 0 | -0.270 eV | ||
| LUMO ● | A" | 0 | -2.126 eV | ||
| HOMO ● | A" | 2 | -6.436 eV | ||
| HOMO-1 | A" | 2 | -7.270 eV | ||
| HOMO-2 | A" | 2 | -7.629 eV | ||
| HOMO-3 | A" | 2 | -8.128 eV | ||
| HOMO-4 | A" | 2 | -8.561 eV | ||
| HOMO-5 | A" | 2 | -8.635 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31356.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:07:15
Added 2026-09-14 08:43:22
Legacy ID None
System
Full Name Benzo[b]rubicene
Short Name benzo[b]rubicene
PubChem CID 633170
Formula C30H16
Mass 376.5 u
Point Group Cs
Orientation xy
Aliases
benzo(b)rubicene
octacyclo[14.12.1.1^{17,24}.0^{2,7}.0^{8,29}.0^{9,14}.0^{18,23}.0^{28,30}]triaconta-1(28),2,4,6,8(29),9,11,13,15,17(30),18,20,22,24,26-pentadecaene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2006 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix