REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | -0.518 eV | ||
| LUMO+2 | B2g | 0 | -0.548 eV | ||
| LUMO+1 | Au | 0 | -1.189 eV | ||
| LUMO ● | B1u | 0 | -2.328 eV | ||
| HOMO ● | B3g | 2 | -6.958 eV | ||
| HOMO-1 | B2g | 2 | -7.581 eV | ||
| HOMO-2 | Au | 2 | -8.340 eV | ||
| HOMO-3 | B1u | 2 | -8.762 eV | ||
| HOMO-4 | B1u | 2 | -9.189 eV | ||
| HOMO-5 | Au | 2 | -9.259 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38420.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 07:05:42
Legacy ID None
System
Full Name Ovalene-7,14-dicarbonitrile
Short Name 7,14-dicyano-ovalene
Formula C34H12N2
Mass 448.5 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 |
|---|---|---|---|---|---|---|---|
| 1807 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix