REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 9.822 eV | ||
| LUMO+2 | B3g | 0 | 8.833 eV | ||
| LUMO+1 | Au | 0 | 6.892 eV | ||
| LUMO ● | B1u | 0 | 6.385 eV | ||
| HOMO ● | B3u | 2 | 3.645 eV | ||
| HOMO-1 | B1g | 2 | 3.539 eV | ||
| HOMO-2 | B2u | 2 | 3.291 eV | ||
| HOMO-3 | Ag | 2 | 3.205 eV | ||
| HOMO-4 | B2g | 2 | 2.891 eV | ||
| HOMO-5 | Au | 2 | 2.856 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge -2.0
Spin 0.0
Total Energy [eV] -16530.35
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:23:11
Added 2026-07-23 15:47:45
Legacy ID 716
System
Full Name Dehydrogenated-terephthalic-acid
Short Name dehydroTPA
Formula C8H4O4
Mass 164.1 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 699 | B3LYP | 6-31G* | NWChem | -2.0 | 0.0 | 715 | |
| 702 | 6-31G* | NWChem | -2.0 | 0.0 | 718 | ||
| 701 | HSE06 | 6-31G* | NWChem | -2.0 | 0.0 | 717 | |
| 704 | 6-31G* | NWChem | -2.0 | 0.0 | 720 | ||
| 700 | PBE | 6-31G* | NWChem | -2.0 | 0.0 | 716 | |
| 703 | 6-31G* | NWChem | -2.0 | 0.0 | 719 |
Input File
Output File
Coefficients
Serving Binaries