REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | 1.389 eV | ||
| LUMO+2 | B2g | 0 | 0.811 eV | ||
| LUMO+1 | B1u | 0 | 0.170 eV | ||
| LUMO ● | Au | 0 | -0.671 eV | ||
| HOMO ● | B3g | 2 | -6.839 eV | ||
| HOMO-1 | B2g | 2 | -7.784 eV | ||
| HOMO-2 | B1u | 2 | -8.691 eV | ||
| HOMO-3 | Au | 2 | -9.182 eV | ||
| HOMO-4 | B1u | 2 | -9.996 eV | ||
| HOMO-5 | B1g | 2 | -10.454 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16743.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:39:06
Legacy ID None
System
Full Name Pyrene
Short Name pyrene
Formula C16H10
Mass 202.3 u
Point Group D2h
Orientation xy
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 | |||
| 1741 | CAM-B3LYP | def2-TZVP | 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
Transition Matrix