REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.444 eV | ||
| LUMO+2 | A" | 0 | -0.106 eV | ||
| LUMO+1 | A" | 0 | -0.673 eV | ||
| LUMO ● | A" | 0 | -0.898 eV | ||
| HOMO ● | A" | 2 | -6.675 eV | ||
| HOMO-1 | A" | 2 | -7.044 eV | ||
| HOMO-2 | A" | 2 | -7.601 eV | ||
| HOMO-3 | A" | 2 | -8.254 eV | ||
| HOMO-4 | A" | 2 | -8.543 eV | ||
| HOMO-5 | A" | 2 | -8.716 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31358.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:36:04
Added 2026-09-14 07:37:55
Legacy ID None
System
Full Name Benzo[st]naphtho[2,1,8,7-defg]pentacene
Short Name CID139713
PubChem CID 139713
Formula C30H16
Mass 376.5 u
Point Group Cs
Orientation xy
Aliases octacyclo[16.12.0.0^{2,7}.0^{3,28}.0^{8,17}.0^{10,15}.0^{21,30}.0^{24,29}]triaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),22,24(29),25,27-pentadecaene
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 |
|---|---|---|---|---|---|---|---|
| 1869 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix