REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A2 | 0 | 0.494 eV | ||
| LUMO+2 | B2 | 0 | -0.127 eV | ||
| LUMO+1 | A2 | 0 | -0.499 eV | ||
| LUMO ● | B2 | 0 | -0.745 eV | ||
| HOMO ● | A2 | 2 | -6.987 eV | ||
| HOMO-1 | B2 | 2 | -7.069 eV | ||
| HOMO-2 | A2 | 2 | -7.601 eV | ||
| HOMO-3 | B2 | 2 | -8.242 eV | ||
| HOMO-4 | A2 | 2 | -8.499 eV | ||
| HOMO-5 | A2 | 2 | -9.373 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29284.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:00:44
Added 2026-09-14 08:56:43
Legacy ID None
System
Full Name Dibenzo[fg,st]pentacene
Short Name dibenzo[fg,st]pentacene
PubChem CID 9124
Formula C28H16
Mass 352.4 u
Point Group C2v
Orientation zx
Aliases heptacyclo[14.10.2.0^{2,11}.0^{4,9}.0^{12,28}.0^{17,22}.0^{23,27}]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-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 |
|---|---|---|---|---|---|---|---|
| 2035 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix