REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.178 eV | ||
| LUMO+2 | A" | 0 | -0.028 eV | ||
| LUMO+1 | A" | 0 | -1.003 eV | ||
| LUMO ● | A" | 0 | -1.258 eV | ||
| HOMO ● | A" | 2 | -7.254 eV | ||
| HOMO-1 | A" | 2 | -7.278 eV | ||
| HOMO-2 | A" | 2 | -8.782 eV | ||
| HOMO-3 | A" | 2 | -8.805 eV | ||
| HOMO-4 | A" | 2 | -9.245 eV | ||
| HOMO-5 | A" | 2 | -9.434 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27582.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:02:55
Added 2026-09-10 21:09:32
Legacy ID None
System
Full Name Coronene-1-carbonitrile
Short Name cyanocoronene
PubChem CID 86132007
Formula C25H11N
Mass 325.4 u
Point Group Cs
Orientation xy
Aliases 1-Cyanocoronene
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 |
|---|---|---|---|---|---|---|---|
| 1628 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix