REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | 1.014 eV | ||
| LUMO+2 | A | 0 | 0.681 eV | ||
| LUMO+1 | A | 0 | 0.095 eV | ||
| LUMO ● | A | 0 | -0.851 eV | ||
| HOMO ● | A | 2 | -6.721 eV | ||
| HOMO-1 | A | 2 | -7.767 eV | ||
| HOMO-2 | A | 2 | -8.630 eV | ||
| HOMO-3 | A | 2 | -8.807 eV | ||
| HOMO-4 | A | 2 | -9.596 eV | ||
| HOMO-5 | A | 2 | -10.262 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18848.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:29:53
Added 2026-09-10 19:23:53
Legacy ID None
System
Full Name 1-Ethenylpyrene
Short Name 1-ethenylpyrene
PubChem CID 146322
Formula C18H12
Mass 228.3 u
Point Group C1
Orientation xy
Aliases
1-Vinylpyrene
3-Vinylpyrene
Pyrene, 1-ethenyl-
Pyrene, 3-vinyl-
Pyrene, ethenyl-
VINYLPYRENE, 1-
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 |
|---|---|---|---|---|---|---|---|
| 1129 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix