REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | E"+ | 0 | 0.463 eV | ||
| LUMO+2 | A" | 0 | -1.131 eV | ||
| LUMO+1 | E"+ | 0 | -1.251 eV | ||
| LUMO ● | E"+ | 0 | -1.251 eV | ||
| HOMO ● | E"+ | 2 | -6.138 eV | ||
| HOMO-1 | E"+ | 2 | -6.138 eV | ||
| HOMO-2 | A" | 2 | -6.657 eV | ||
| HOMO-3 | E"+ | 2 | -7.853 eV | ||
| HOMO-4 | E"+ | 2 | -7.853 eV | ||
| HOMO-5 | A" | 2 | -8.207 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -18868.65
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 09:22:26
Added 2026-07-28 09:29:07
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