REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.794 eV | ||
| LUMO+2 | None | 0 | -0.920 eV | ||
| LUMO+1 | None | 0 | -1.091 eV | ||
| LUMO ● | None | 0 | -1.507 eV | ||
| HOMO ● | None | 2 | -6.258 eV | ||
| HOMO-1 | None | 2 | -6.783 eV | ||
| HOMO-2 | None | 2 | -7.283 eV | ||
| HOMO-3 | None | 2 | -7.366 eV | ||
| HOMO-4 | None | 2 | -7.886 eV | ||
| HOMO-5 | None | 2 | -8.128 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -29193.87
Code NWChem 7.3.1
Author Amir Kleiner
Date 2026-08-10 12:43:45
Added 2026-08-18 09:18:13
Legacy ID None
System
Full Name Tetracene-maleic-anhydride inner-ring long-direction
Short Name 4A-MAD_il
Formula C22H14O3
Mass 326.4 u
Point Group
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1020 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries