REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.711 eV | ||
| LUMO+2 | A" | 0 | 0.350 eV | ||
| LUMO+1 | A" | 0 | -0.342 eV | ||
| LUMO ● | A" | 0 | -1.391 eV | ||
| HOMO ● | A" | 2 | -7.295 eV | ||
| HOMO-1 | A" | 2 | -8.269 eV | ||
| HOMO-2 | A" | 2 | -9.102 eV | ||
| HOMO-3 | A" | 2 | -9.519 eV | ||
| HOMO-4 | A" | 2 | -10.334 eV | ||
| HOMO-5 | A' | 2 | -10.828 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19253.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:38:57
Legacy ID None
System
Full Name Pyrene-1-carbonitrile
Short Name pyrene-1-carbonitrile
Formula C17H9N
Mass 227.3 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1740 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix