REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1 | 0 | 3.305 eV | ||
| LUMO+2 | A2 | 0 | 3.126 eV | ||
| LUMO+1 | B2 | 0 | 2.300 eV | ||
| LUMO ● | A2 | 0 | 1.417 eV | ||
| HOMO ● | B2 | 1 | 0.222 eV | ||
| HOMO-1 | A2 | 1 | -1.810 eV | ||
| HOMO-2 | B2 | 1 | -2.749 eV | ||
| HOMO-3 | A2 | 1 | -3.676 eV | ||
| HOMO-4 | B2 | 1 | -3.712 eV | ||
| HOMO-5 | A2 | 1 | -3.940 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge -1.0
Spin 0.5
Total Energy [eV] -75110.67
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 08:45:44
Added 2026-07-23 15:44:47
Legacy ID 169
System
Full Name Quinquethiophene
Short Name 5T
Formula C20H12S5
Mass 412.6 u
Point Group C2v
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 22 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 15 | |
| 170 | 6-31G* | NWChem | -1.0 | 0.5 | 169 | ||
| 757 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 881 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1040 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 104 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 102 | |
| 63 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 60 | |
| 610 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 623 | |
| 649 | 6-31G* | NWChem | 0.0 | 0.0 | 664 |
Input File
Output File
Coefficients
Serving Binaries