REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.475 eV | ||
| LUMO+2 | A" | 0 | 0.327 eV | ||
| LUMO+1 | A" | 0 | -0.387 eV | ||
| LUMO ● | A" | 0 | -1.014 eV | ||
| HOMO ● | A" | 2 | -6.569 eV | ||
| HOMO-1 | A" | 2 | -7.216 eV | ||
| HOMO-2 | A" | 2 | -8.113 eV | ||
| HOMO-3 | A" | 2 | -8.346 eV | ||
| HOMO-4 | A" | 2 | -8.618 eV | ||
| HOMO-5 | A" | 2 | -9.212 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27178.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:27:38
Added 2026-09-10 21:15:32
Legacy ID None
System
Full Name Dibenzo[b,ghi]perylene
Short Name dibenzo(b,ghi)perylene
PubChem CID 138616
Formula C26H14
Mass 326.4 u
Point Group Cs
Orientation xy
Aliases heptacyclo[12.12.0.0^{2,11}.0^{3,8}.0^{4,25}.0^{17,26}.0^{18,23}]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 1650 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix