REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | -1.987 eV | ||
| LUMO+2 | B1u | 0 | -2.971 eV | ||
| LUMO+1 | B2g | 0 | -3.269 eV | ||
| LUMO ● | Au | 0 | -3.971 eV | ||
| HOMO ● | B1g | 2 | -5.809 eV | ||
| HOMO-1 | B3u | 2 | -5.889 eV | ||
| HOMO-2 | B2u | 2 | -6.041 eV | ||
| HOMO-3 | Ag | 2 | -6.198 eV | ||
| HOMO-4 | B2g | 2 | -6.684 eV | ||
| HOMO-5 | Au | 2 | -6.724 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -31128.27
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:53:56
Added 2026-07-23 15:47:05
Legacy ID 562
System
Full Name Pentacene-tetrone
Short Name 5A4Q
Formula C22H10O4
Mass 338.3 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 |
|---|---|---|---|---|---|---|---|
| 550 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 561 | |
| 551 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 562 |
Input File
Output File
Coefficients
Serving Binaries