REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.694 eV | ||
| LUMO+2 | A" | 0 | -0.010 eV | ||
| LUMO+1 | A" | 0 | -0.096 eV | ||
| LUMO ● | A" | 0 | -1.594 eV | ||
| HOMO ● | A" | 2 | -6.098 eV | ||
| HOMO-1 | A" | 2 | -7.447 eV | ||
| HOMO-2 | A" | 2 | -7.641 eV | ||
| HOMO-3 | A" | 2 | -8.401 eV | ||
| HOMO-4 | A" | 2 | -8.773 eV | ||
| HOMO-5 | A" | 2 | -9.403 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:48:02
Added 2026-09-10 20:57:38
Legacy ID None
System
Full Name Benzo[a]pentacene
Short Name benzo(a)pentacene
PubChem CID 67482
Formula C26H16
Mass 328.4 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[12.12.0.0^{3,12}.0^{4,9}.0^{16,25}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
Isohexaphene
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 |
|---|---|---|---|---|---|---|---|
| 1574 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix