REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.403 eV | ||
| LUMO+2 | A" | 0 | 0.174 eV | ||
| LUMO+1 | A" | 0 | -0.175 eV | ||
| LUMO ● | A" | 0 | -1.416 eV | ||
| HOMO ● | A" | 2 | -6.617 eV | ||
| HOMO-1 | A" | 2 | -7.416 eV | ||
| HOMO-2 | A" | 2 | -7.741 eV | ||
| HOMO-3 | A" | 2 | -8.257 eV | ||
| HOMO-4 | A" | 2 | -8.991 eV | ||
| HOMO-5 | A" | 2 | -9.042 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27177.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:42:35
Legacy ID None
System
Full Name Heptacyclo[20.3.1.02,7.08,25.011,24.014,23.016,21]hexacosa-1(26),2,4,6,8(25),9,11(24),12,14,16,18,20,22-tridecaene
Short Name CID183179
Formula C26H14
Mass 326.4 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1512 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix