REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 1.273 eV | ||
| LUMO+2 | A" | 0 | -0.005 eV | ||
| LUMO+1 | A" | 0 | -0.066 eV | ||
| LUMO ● | A" | 0 | -1.025 eV | ||
| HOMO ● | A" | 2 | -7.246 eV | ||
| HOMO-1 | A" | 2 | -7.556 eV | ||
| HOMO-2 | A" | 2 | -7.665 eV | ||
| HOMO-3 | A" | 2 | -8.303 eV | ||
| HOMO-4 | A" | 2 | -9.193 eV | ||
| HOMO-5 | A" | 2 | -9.717 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22996.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:12:08
Legacy ID None
System
Full Name Hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene
Short Name dibenz[k,mno]fluoranthene
Formula C22H12
Mass 276.3 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 |
|---|---|---|---|---|---|---|---|
| 1639 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix