REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2g | 0 | 0.243 eV | ||
| LUMO+2 | B3g | 0 | -0.361 eV | ||
| LUMO+1 | B1u | 0 | -0.869 eV | ||
| LUMO ● | Au | 0 | -1.679 eV | ||
| HOMO ● | B2g | 2 | -5.521 eV | ||
| HOMO-1 | B3g | 2 | -6.394 eV | ||
| HOMO-2 | B1u | 2 | -7.071 eV | ||
| HOMO-3 | Au | 2 | -7.567 eV | ||
| HOMO-4 | B1u | 2 | -8.226 eV | ||
| HOMO-5 | B1g | 2 | -8.734 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -16750.88
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:39:22
Legacy ID None
System
Full Name Pyrene
Short Name pyrene
Formula C16H10
Mass 202.3 u
Point Group D2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 559 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 570 | |
| 761 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 986 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 612 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 625 | |
| 651 | 6-31G* | NWChem | 0.0 | 0.0 | 666 |
Input File
Output File
Coefficients
Serving Binaries