REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 0.546 eV | ||
| LUMO+2 | B1 | 0 | -0.065 eV | ||
| LUMO+1 | B1 | 0 | -0.448 eV | ||
| LUMO ● | A2 | 0 | -0.916 eV | ||
| HOMO ● | B1 | 2 | -6.614 eV | ||
| HOMO-1 | A2 | 2 | -7.336 eV | ||
| HOMO-2 | A2 | 2 | -7.695 eV | ||
| HOMO-3 | B1 | 2 | -8.490 eV | ||
| HOMO-4 | B1 | 2 | -8.678 eV | ||
| HOMO-5 | A2 | 2 | -8.912 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29284.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 08:57:07
Legacy ID None
System
Full Name Heptacyclo[14.10.2.02,7.08,28.010,15.019,27.020,25]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19(27),20,22,24-tetradecaene
Short Name dibenzo[h,rst]pentaphene
Formula C28H16
Mass 352.4 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 2036 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix