REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.593 eV | ||
| LUMO+2 | A" | 0 | -0.080 eV | ||
| LUMO+1 | A" | 0 | -0.246 eV | ||
| LUMO ● | A" | 0 | -1.203 eV | ||
| HOMO ● | A" | 2 | -6.419 eV | ||
| HOMO-1 | A" | 2 | -7.431 eV | ||
| HOMO-2 | A" | 2 | -7.613 eV | ||
| HOMO-3 | A" | 2 | -8.453 eV | ||
| HOMO-4 | A" | 2 | -8.507 eV | ||
| HOMO-5 | A" | 2 | -8.958 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:09:58
Added 2026-09-14 08:44:17
Legacy ID None
System
Full Name Benzo[e]naphtho[2,3-a]pyrene
Short Name benzo[e]naphtho[2,3-a]pyrene
PubChem CID 9127
Formula C28H16
Mass 352.4 u
Point Group Cs
Orientation xy
Aliases
Benzo[a]naphtho[8,1,2-cde]naphthacene
Benzo[a]naphtho[8,1,2-cde]tetracene
Benzo[a]naphtho[8,2-cde]naphthacene
heptacyclo[14.10.2.0^{3,12}.0^{5,10}.0^{13,27}.0^{20,28}.0^{21,26}]octacosa-1,3,5,7,9,11,13(27),14,16(28),17,19,21,23,25-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 2008 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix