REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 1.314 eV | ||
| LUMO+2 | A" | 0 | 0.147 eV | ||
| LUMO+1 | A" | 0 | -0.145 eV | ||
| LUMO ● | A" | 0 | -0.400 eV | ||
| HOMO ● | A" | 2 | -7.165 eV | ||
| HOMO-1 | A" | 2 | -7.370 eV | ||
| HOMO-2 | A" | 2 | -7.986 eV | ||
| HOMO-3 | A" | 2 | -8.418 eV | ||
| HOMO-4 | A" | 2 | -9.129 eV | ||
| HOMO-5 | A" | 2 | -9.590 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31759.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:37:47
Added 2026-09-10 21:42:28
Legacy ID None
System
Full Name Triphenyleno[1,2-b]thiophene
Short Name triphenyleno[1,2-b]thiophene
PubChem CID 6428779
Formula C20H12S
Mass 284.4 u
Point Group Cs
Orientation xy
Aliases
16-thiapentacyclo[12.7.0.0^{2,7}.0^{8,13}.0^{15,19}]henicosa-1(14),2,4,6,8,10,12,15(19),17,20-decaene
benzophenanthro[2,1-d]thiophene
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 |
|---|---|---|---|---|---|---|---|
| 1757 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix