REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | 1.501 eV | ||
| LUMO+2 | Au | 0 | 0.302 eV | ||
| LUMO+1 | Bg | 0 | -0.107 eV | ||
| LUMO ● | Bg | 0 | -0.479 eV | ||
| HOMO ● | Au | 2 | -7.057 eV | ||
| HOMO-1 | Au | 2 | -7.581 eV | ||
| HOMO-2 | Bg | 2 | -8.178 eV | ||
| HOMO-3 | Bg | 2 | -9.137 eV | ||
| HOMO-4 | Au | 2 | -9.439 eV | ||
| HOMO-5 | Ag | 2 | -10.445 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18850.19
Code Orca 6.1.0
Author Peter Puschnig
Date 2025-06-10 16:02:51
Added 2026-08-20 13:57:32
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
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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
Transition Matrix