REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | 0.492 eV | ||
| LUMO+2 | Au | 0 | -0.166 eV | ||
| LUMO+1 | Bg | 0 | -0.423 eV | ||
| LUMO ● | Bg | 0 | -0.609 eV | ||
| HOMO ● | Au | 2 | -6.930 eV | ||
| HOMO-1 | Au | 2 | -7.303 eV | ||
| HOMO-2 | Bg | 2 | -7.590 eV | ||
| HOMO-3 | Bg | 2 | -8.453 eV | ||
| HOMO-4 | Au | 2 | -8.491 eV | ||
| HOMO-5 | Bg | 2 | -9.368 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27210.23
Code Orca 6.1.0
Author Peter Puschnig
Date 2025-06-10 16:02:51
Added 2026-08-20 13:57:47
Legacy ID None
System
Full Name 6-Phenacene
Short Name 6phenacene
Formula C26H16
Mass 328.4 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 |
|---|---|---|---|---|---|---|---|
| 27 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 20 | |
| 175 | 6-31G* | NWChem | -1.0 | 0.5 | 174 | ||
| 749 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 877 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1045 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 109 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 107 | |
| 147 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 145 | |
| 68 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 65 | |
| 600 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 613 | |
| 640 | 6-31G* | NWChem | 0.0 | 0.0 | 654 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix