REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 1.383 eV | ||
| LUMO+2 | A" | 0 | 0.416 eV | ||
| LUMO+1 | A" | 0 | 0.139 eV | ||
| LUMO ● | A" | 0 | -1.470 eV | ||
| HOMO ● | A" | 2 | -6.086 eV | ||
| HOMO-1 | A" | 2 | -7.529 eV | ||
| HOMO-2 | A" | 2 | -7.833 eV | ||
| HOMO-3 | A" | 2 | -8.761 eV | ||
| HOMO-4 | A" | 2 | -9.296 eV | ||
| HOMO-5 | A" | 2 | -9.756 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31758.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:30:29
Added 2026-09-10 21:40:42
Legacy ID None
System
Full Name Tetraceno[2,3-b]thiophene
Short Name tetraceno(2,3-b)thiophene
PubChem CID 58722584
Formula C20H12S
Mass 284.4 u
Point Group Cs
Orientation xy
Aliases 6-thiapentacyclo[11.8.0.0^{3,11}.0^{5,9}.0^{15,20}]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
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 |
|---|---|---|---|---|---|---|---|
| 1749 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix