REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.625 eV | ||
| LUMO+2 | A" | 0 | 0.484 eV | ||
| LUMO+1 | A" | 0 | -0.360 eV | ||
| LUMO ● | A" | 0 | -1.362 eV | ||
| HOMO ● | A" | 2 | -6.577 eV | ||
| HOMO-1 | A" | 2 | -7.485 eV | ||
| HOMO-2 | A" | 2 | -7.906 eV | ||
| HOMO-3 | A" | 2 | -8.177 eV | ||
| HOMO-4 | A" | 2 | -8.988 eV | ||
| HOMO-5 | A" | 2 | -9.670 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:30:27
Legacy ID None
System
Full Name Hexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
Short Name naphth(2,3-a)aceanthrylene
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1709 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix