REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.637 eV | ||
| LUMO+2 | A" | 0 | 0.421 eV | ||
| LUMO+1 | A" | 0 | -0.266 eV | ||
| LUMO ● | A" | 0 | -1.466 eV | ||
| HOMO ● | A" | 2 | -6.578 eV | ||
| HOMO-1 | A" | 2 | -7.500 eV | ||
| HOMO-2 | A" | 2 | -7.680 eV | ||
| HOMO-3 | A" | 2 | -8.482 eV | ||
| HOMO-4 | A" | 2 | -8.748 eV | ||
| HOMO-5 | A" | 2 | -9.043 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 20:42:15
Legacy ID None
System
Full Name Heptacyclo[15.6.2.12,9.03,8.014,24.021,25.013,26]hexacosa-1(24),2(26),3,5,7,9,11,13,15,17(25),18,20,22-tridecaene
Short Name CID183178
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
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 |
|---|---|---|---|---|---|---|---|
| 1511 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix