REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1 | 0 | 3.055 eV | ||
| LUMO+2 | A2 | 0 | 2.117 eV | ||
| LUMO+1 | B2 | 0 | 1.162 eV | ||
| LUMO ● | B1 | 0 | -0.077 eV | ||
| HOMO ● | A2 | 2 | -6.637 eV | ||
| HOMO-1 | B1 | 2 | -7.046 eV | ||
| HOMO-2 | A1 | 2 | -9.586 eV | ||
| HOMO-3 | B1 | 2 | -10.573 eV | ||
| HOMO-4 | B2 | 2 | -10.780 eV | ||
| HOMO-5 | A1 | 2 | -10.935 eV |
Calculation
XC Functional PBE0
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -15038.63
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 14:06:21
Added 2026-07-23 15:47:16
Legacy ID 619
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