REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | Au | 0 | 0.460 eV | ||
| LUMO+2 | Bg | 0 | 0.113 eV | ||
| LUMO+1 | Au | 0 | -0.374 eV | ||
| LUMO ● | Bg | 0 | -1.103 eV | ||
| HOMO ● | Au | 2 | -6.459 eV | ||
| HOMO-1 | Bg | 2 | -7.512 eV | ||
| HOMO-2 | Au | 2 | -7.748 eV | ||
| HOMO-3 | Bg | 2 | -8.253 eV | ||
| HOMO-4 | Bg | 2 | -8.528 eV | ||
| HOMO-5 | Au | 2 | -9.109 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:56:21
Added 2026-09-14 08:56:19
Legacy ID None
System
Full Name Dibenzo[b,k]perylene
Short Name dibenzo[fg,qr]pentacene
PubChem CID 136023
Formula C28H16
Mass 352.4 u
Point Group C2h
Orientation xy
Aliases
2,3:8,9-Di[1,3]butadienoperylene
heptacyclo[13.11.1.1^{2,10}.0^{4,9}.0^{17,22}.0^{23,27}.0^{14,28}]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(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 |
|---|---|---|---|---|---|---|---|
| 2034 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix