REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | 0.854 eV | ||
| LUMO+2 | Bg | 0 | -0.244 eV | ||
| LUMO+1 | Au | 0 | -0.364 eV | ||
| LUMO ● | Bg | 0 | -2.002 eV | ||
| HOMO ● | Au | 2 | -4.687 eV | ||
| HOMO-1 | Bg | 2 | -6.125 eV | ||
| HOMO-2 | Au | 2 | -6.224 eV | ||
| HOMO-3 | Au | 2 | -7.304 eV | ||
| HOMO-4 | Bg | 2 | -7.455 eV | ||
| HOMO-5 | Bg | 2 | -8.102 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -27419.66
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:32:25
Added 2026-07-23 15:46:37
Legacy ID 500
System
Full Name Di-tert-butyl-tetracene
Short Name ditertbutyl4A
Formula C26H28
Mass 340.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 489 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 500 |
Input File
Output File
Coefficients
Serving Binaries