REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 1.792 eV | ||
| LUMO+2 | Bg | 0 | 0.141 eV | ||
| LUMO+1 | Au | 0 | -0.526 eV | ||
| LUMO ● | Au | 0 | -2.118 eV | ||
| HOMO ● | Bg | 2 | -7.382 eV | ||
| HOMO-1 | Bg | 2 | -7.490 eV | ||
| HOMO-2 | Bu | 2 | -7.759 eV | ||
| HOMO-3 | Ag | 2 | -7.805 eV | ||
| HOMO-4 | Au | 2 | -8.863 eV | ||
| HOMO-5 | Bg | 2 | -8.947 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -16582.14
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:22:35
Added 2026-07-23 15:47:45
Legacy ID 712
System
Full Name Terephthalic acid
Short Name TPA
Formula C8H6O4
Mass 166.1 u
Point Group C2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 696 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 712 | |
| 993 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 698 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 714 | |
| 697 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 713 |
Input File
Output File
Coefficients
Serving Binaries