REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 0.780 eV | ||
| LUMO+2 | A2 | 0 | -0.559 eV | ||
| LUMO+1 | B2 | 0 | -0.559 eV | ||
| LUMO ● | B2 | 0 | -0.878 eV | ||
| HOMO ● | A2 | 2 | -7.011 eV | ||
| HOMO-1 | A2 | 2 | -7.065 eV | ||
| HOMO-2 | B2 | 2 | -7.065 eV | ||
| HOMO-3 | A2 | 2 | -8.398 eV | ||
| HOMO-4 | B2 | 2 | -8.398 eV | ||
| HOMO-5 | B2 | 2 | -9.014 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31390.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:47:35
Added 2026-09-14 09:24:34
Legacy ID None
System
Full Name Trinaphthylene
Short Name trinaphthylene
Formula C30H18
Mass 378.5 u
Point Group C2v
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2090 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix