REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 1.529 eV | ||
| LUMO+2 | A" | 0 | 0.412 eV | ||
| LUMO+1 | A" | 0 | -0.012 eV | ||
| LUMO ● | A" | 0 | -1.755 eV | ||
| HOMO ● | A" | 2 | -6.421 eV | ||
| HOMO-1 | A" | 2 | -7.634 eV | ||
| HOMO-2 | A" | 2 | -8.007 eV | ||
| HOMO-3 | A" | 2 | -8.287 eV | ||
| HOMO-4 | A" | 2 | -9.740 eV | ||
| HOMO-5 | A" | 2 | -9.839 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20922.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:10:20
Legacy ID None
System
Full Name Pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
Short Name cyclopenta(de)naphthacene
Formula C20H12
Mass 252.3 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 |
|---|---|---|---|---|---|---|---|
| 1631 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix