REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | 0.852 eV | ||
| LUMO+2 | A' | 0 | 0.169 eV | ||
| LUMO+1 | A" | 0 | -0.279 eV | ||
| LUMO ● | A' | 0 | -0.583 eV | ||
| HOMO ● | A" | 2 | -6.814 eV | ||
| HOMO-1 | A' | 2 | -6.976 eV | ||
| HOMO-2 | A" | 2 | -7.811 eV | ||
| HOMO-3 | A' | 2 | -8.321 eV | ||
| HOMO-4 | A" | 2 | -8.436 eV | ||
| HOMO-5 | A' | 2 | -8.724 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29348.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 07:13:36
Legacy ID None
System
Full Name 14,15-Dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
Short Name CID10594445
Formula C28H20
Mass 356.5 u
Point Group Cs
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1822 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix