REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.607 eV | ||
| LUMO+2 | A" | 0 | 0.390 eV | ||
| LUMO+1 | A" | 0 | -0.675 eV | ||
| LUMO ● | A" | 0 | -1.208 eV | ||
| HOMO ● | A" | 2 | -6.382 eV | ||
| HOMO-1 | A" | 2 | -7.086 eV | ||
| HOMO-2 | A" | 2 | -8.193 eV | ||
| HOMO-3 | A" | 2 | -8.323 eV | ||
| HOMO-4 | A" | 2 | -8.556 eV | ||
| HOMO-5 | A" | 2 | -8.637 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 08:55:31
Legacy ID None
System
Full Name Heptacyclo[13.11.1.12,6.011,27.016,25.018,23.010,28]octacosa-1(26),2,4,6(28),7,9,11(27),12,14,16,18,20,22,24-tetradecaene
Short Name dibenzo[de,st]pentacene
Formula C28H16
Mass 352.4 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2032 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix