REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | 0.107 eV | ||
| LUMO+2 | A" | 0 | 0.051 eV | ||
| LUMO+1 | A" | 0 | -0.144 eV | ||
| LUMO ● | A" | 0 | -1.774 eV | ||
| HOMO ● | A" | 2 | -6.072 eV | ||
| HOMO-1 | A" | 2 | -7.548 eV | ||
| HOMO-2 | A" | 2 | -7.993 eV | ||
| HOMO-3 | A' | 2 | -8.587 eV | ||
| HOMO-4 | A" | 2 | -8.656 eV | ||
| HOMO-5 | A" | 2 | -8.888 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44775.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:14:50
Added 2026-09-15 07:45:18
Legacy ID None
System
Full Name 5-Phenyl-14-[4-(trifluoromethyl)phenyl]pentacene
Short Name CID102261290
Formula C35H21F3
Mass 498.5 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 |
|---|---|---|---|---|---|---|---|
| 2123 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix