REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.214 eV | ||
| LUMO+2 | A' | 0 | 0.095 eV | ||
| LUMO+1 | A' | 0 | -0.234 eV | ||
| LUMO ● | A" | 0 | -0.836 eV | ||
| HOMO ● | A' | 2 | -6.659 eV | ||
| HOMO-1 | A" | 2 | -7.419 eV | ||
| HOMO-2 | A" | 2 | -7.781 eV | ||
| HOMO-3 | A' | 2 | -7.871 eV | ||
| HOMO-4 | A" | 2 | -8.667 eV | ||
| HOMO-5 | A' | 2 | -9.225 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 08:38:07
Legacy ID None
System
Full Name Heptacyclo[14.10.2.02,15.03,8.09,14.020,28.023,27]octacosa-1(26),2(15),3,5,7,9,11,13,16,18,20(28),21,23(27),24-tetradecaene
Short Name CID9798
Formula C28H16
Mass 352.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1995 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix