REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | 1.117 eV | ||
| LUMO+2 | B2g | 0 | 0.105 eV | ||
| LUMO+1 | B1u | 0 | 0.060 eV | ||
| LUMO ● | B3g | 0 | -1.527 eV | ||
| HOMO ● | Au | 2 | -4.441 eV | ||
| HOMO-1 | B1u | 2 | -5.341 eV | ||
| HOMO-2 | B2g | 2 | -5.851 eV | ||
| HOMO-3 | B3g | 2 | -6.238 eV | ||
| HOMO-4 | Au | 2 | -7.008 eV | ||
| HOMO-5 | B1u | 2 | -7.791 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -31326.61
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:32:13
Added 2026-07-23 15:46:37
Legacy ID 499
System
Full Name Tetramethoxy-tetracene
Short Name tetramethoxy4A
Formula C22H20O4
Mass 348.4 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 |
|---|---|---|---|---|---|---|---|
| 488 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 499 |
Input File
Output File
Coefficients
Serving Binaries