REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1 | 0 | 8.627 eV | ||
| LUMO+2 | A1 | 0 | 7.952 eV | ||
| LUMO+1 | A2 | 0 | 7.848 eV | ||
| LUMO ● | B2 | 0 | 6.838 eV | ||
| HOMO ● | B1 | 1 | 4.344 eV | ||
| HOMO-1 | A2 | 1 | -0.381 eV | ||
| HOMO-2 | B1 | 1 | -0.756 eV | ||
| HOMO-3 | A1 | 1 | -3.089 eV | ||
| HOMO-4 | B1 | 1 | -4.016 eV | ||
| HOMO-5 | B2 | 1 | -4.205 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge -1.0
Spin 0.5
Total Energy [eV] -15045.74
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 08:45:34
Added 2026-07-23 15:44:46
Legacy ID 168
System
Full Name Thiophene
Short Name 1T
Formula C4H4S
Mass 84.1 u
Point Group C2v
Orientation yz
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 21 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 14 | |
| 169 | 6-31G* | NWChem | -1.0 | 0.5 | 168 | ||
| 753 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 983 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 103 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 101 | |
| 62 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 59 | |
| 606 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 619 | |
| 645 | 6-31G* | NWChem | 0.0 | 0.0 | 660 |
Input File
Output File
Coefficients
Serving Binaries