REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.550 eV | ||
| LUMO+2 | A" | 0 | -1.042 eV | ||
| LUMO+1 | A" | 0 | -1.160 eV | ||
| LUMO ● | A" | 0 | -1.160 eV | ||
| HOMO ● | A" | 2 | -6.047 eV | ||
| HOMO-1 | A" | 2 | -6.047 eV | ||
| HOMO-2 | A" | 2 | -6.565 eV | ||
| HOMO-3 | A" | 2 | -7.759 eV | ||
| HOMO-4 | A" | 2 | -7.759 eV | ||
| HOMO-5 | A" | 2 | -8.114 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -18856.61
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:10:02
Legacy ID None
System
Full Name Triphenylene
Short Name Triphenylene
Formula C18H12
Mass 228.3 u
Point Group C3h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 762 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 884 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries