REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -0.966 eV | ||
| LUMO+2 | B1u | 0 | -1.077 eV | ||
| LUMO+1 | Au | 0 | -1.636 eV | ||
| LUMO ● | B2g | 0 | -2.734 eV | ||
| HOMO ● | Au | 2 | -4.547 eV | ||
| HOMO-1 | B2g | 2 | -5.671 eV | ||
| HOMO-2 | B3g | 2 | -6.485 eV | ||
| HOMO-3 | Au | 2 | -6.698 eV | ||
| HOMO-4 | B3g | 2 | -6.771 eV | ||
| HOMO-5 | B1u | 2 | -6.824 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -41795.58
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:11:29
Legacy ID None
System
Full Name Quaterrylene
Short Name Q
Formula C40H20
Mass 500.6 u
Point Group D2h
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 398 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 404 | |
| 802 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 895 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1059 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries