REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | 4.660 eV | ||
| LUMO+2 | A" | 0 | 4.539 eV | ||
| LUMO+1 | A" | 0 | 3.247 eV | ||
| LUMO ● | A" | 0 | 1.680 eV | ||
| HOMO ● | A' | 2 | -1.058 eV | ||
| HOMO-1 | A' | 2 | -1.250 eV | ||
| HOMO-2 | A" | 2 | -1.383 eV | ||
| HOMO-3 | A" | 2 | -3.043 eV | ||
| HOMO-4 | A" | 2 | -3.339 eV | ||
| HOMO-5 | A' | 2 | -4.545 eV |
Calculation
XC Functional HSE06
Basis Set 6-31G*
Charge -1.0
Spin 0.0
Total Energy [eV] -16553.28
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:24:15
Added 2026-07-23 15:47:46
Legacy ID 723
System
Full Name Deprotonated-terephthalic-acid
Short Name dehydro_1_TPA
Formula C8H5O4
Mass 165.1 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 705 | B3LYP | 6-31G* | NWChem | -1.0 | 0.0 | 721 | |
| 707 | HSE06 | 6-31G* | NWChem | -1.0 | 0.0 | 723 | |
| 706 | PBE | 6-31G* | NWChem | -1.0 | 0.0 | 722 |
Input File
Output File
Coefficients
Serving Binaries