REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | 0.277 eV | ||
| LUMO+2 | Au | 0 | -0.456 eV | ||
| LUMO+1 | B3g | 0 | -0.825 eV | ||
| LUMO ● | B1u | 0 | -2.041 eV | ||
| HOMO ● | B2g | 2 | -4.042 eV | ||
| HOMO-1 | Au | 2 | -5.072 eV | ||
| HOMO-2 | B3g | 2 | -6.401 eV | ||
| HOMO-3 | B2g | 2 | -6.913 eV | ||
| HOMO-4 | B1u | 2 | -7.234 eV | ||
| HOMO-5 | Au | 2 | -7.235 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -31228.56
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:54:20
Added 2026-07-23 15:47:05
Legacy ID 564
System
Full Name Pentacene-tetrol
Short Name 5A4Q4H
Formula C22H14O4
Mass 342.4 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 |
|---|---|---|---|---|---|---|---|
| 553 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 564 | |
| 555 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 566 |
Input File
Output File
Coefficients
Serving Binaries