REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | 0.362 eV | ||
| LUMO+2 | Au | 0 | -0.769 eV | ||
| LUMO+1 | Bg | 0 | -1.103 eV | ||
| LUMO ● | Bg | 0 | -1.471 eV | ||
| HOMO ● | Au | 2 | -5.715 eV | ||
| HOMO-1 | Au | 2 | -6.206 eV | ||
| HOMO-2 | Bg | 2 | -6.661 eV | ||
| HOMO-3 | Bg | 2 | -7.544 eV | ||
| HOMO-4 | Au | 2 | -7.770 eV | ||
| HOMO-5 | Ag | 2 | -8.712 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -18856.64
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:39:15
Legacy ID None
System
Full Name Chrysene
Short Name 4phenacene
Formula C18H12
Mass 228.3 u
Point Group C2h
Orientation yx
Further Reading
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 |
|---|---|---|---|---|---|---|---|
| 25 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 18 | |
| 173 | 6-31G* | NWChem | -1.0 | 0.5 | 172 | ||
| 747 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 980 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1043 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 107 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 105 | |
| 145 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 143 | |
| 66 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 63 | |
| 598 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 611 | |
| 638 | 6-31G* | NWChem | 0.0 | 0.0 | 652 |
Input File
Output File
Coefficients
Serving Binaries