REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | -1.125 eV | ||
| LUMO+2 | Au | 0 | -1.382 eV | ||
| LUMO+1 | B1u | 0 | -2.298 eV | ||
| LUMO ● | B2g | 0 | -3.419 eV | ||
| HOMO ● | B1g | 2 | -5.605 eV | ||
| HOMO-1 | B2u | 2 | -5.885 eV | ||
| HOMO-2 | B2g | 2 | -6.469 eV | ||
| HOMO-3 | B3g | 2 | -6.526 eV | ||
| HOMO-4 | Au | 2 | -6.599 eV | ||
| HOMO-5 | B1u | 2 | -6.736 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -18719.77
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:28:27
Added 2026-07-23 15:47:48
Legacy ID 737
System
Full Name Anthraquinone
Short Name A2O
Formula C14H8O2
Mass 208.2 u
Point Group D2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 720 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 736 | |
| 905 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 722 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 738 | |
| 721 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 737 |
Input File
Output File
Coefficients
Serving Binaries