REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.532 eV | ||
| LUMO+2 | A" | 0 | -0.042 eV | ||
| LUMO+1 | A" | 0 | -0.582 eV | ||
| LUMO ● | A" | 0 | -1.764 eV | ||
| HOMO ● | A" | 2 | -7.213 eV | ||
| HOMO-1 | A" | 2 | -7.716 eV | ||
| HOMO-2 | A" | 2 | -7.746 eV | ||
| HOMO-3 | A" | 2 | -8.408 eV | ||
| HOMO-4 | A" | 2 | -8.779 eV | ||
| HOMO-5 | A" | 2 | -8.995 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32579.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 07:45:54
Legacy ID None
System
Full Name 5,9-Difluoroheptacyclo[12.10.1.13,7.02,12.015,20.021,25.011,26]hexacosa-1(24),2(12),3,5,7,9,11(26),13,15,17,19,21(25),22-tridecaene
Short Name CID163517151
Formula C26H12F2
Mass 362.4 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 |
|---|---|---|---|---|---|---|---|
| 1886 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix