REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 0.770 eV | ||
| LUMO+2 | Bg | 0 | -0.044 eV | ||
| LUMO+1 | Au | 0 | -0.832 eV | ||
| LUMO ● | Au | 0 | -2.344 eV | ||
| HOMO ● | Bg | 2 | -7.595 eV | ||
| HOMO-1 | Bg | 2 | -7.716 eV | ||
| HOMO-2 | Bu | 2 | -8.002 eV | ||
| HOMO-3 | Ag | 2 | -8.039 eV | ||
| HOMO-4 | Au | 2 | -9.146 eV | ||
| HOMO-5 | Bg | 2 | -9.228 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -16580.20
Code Orca 6.1.1
Author Peter Puschnig
Date 2026-08-17 11:23:38
Added 2026-08-17 18:39:31
Legacy ID None
System
Full Name Terephthalic acid
Short Name TPA
PubChem CID 7489
Formula C8H6O4
Mass 166.1 u
Point Group C2h
Orientation yx
Aliases
1,4-Benzenedicarboxylic acid
4-Carboxybenzoic Acid
benzene-1,4-dicarboxylic acid
benzene-1,4-dioic acid
Benzene-p-dicarboxylic acid
benzoic acid, 4-carboxy-
p-Benzenedicarboxylic acid
p-Carboxybenzoic acid
para-benzenedicarboxylic acid
terephthalicacid
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 |
|---|---|---|---|---|---|---|---|
| 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