REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 0.268 eV | ||
| LUMO+2 | B2 | 0 | -0.518 eV | ||
| LUMO+1 | A2 | 0 | -1.324 eV | ||
| LUMO ● | B2 | 0 | -2.078 eV | ||
| HOMO ● | A2 | 2 | -4.859 eV | ||
| HOMO-1 | B2 | 2 | -5.674 eV | ||
| HOMO-2 | A2 | 2 | -6.614 eV | ||
| HOMO-3 | B2 | 2 | -6.848 eV | ||
| HOMO-4 | A2 | 2 | -6.898 eV | ||
| HOMO-5 | B2 | 2 | -6.996 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -75109.75
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 02:25:30
Added 2026-07-23 15:44:08
Legacy ID 15
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