REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.641 eV | ||
| LUMO+2 | None | 0 | -0.978 eV | ||
| LUMO+1 | None | 0 | -1.130 eV | ||
| LUMO ● | None | 0 | -2.142 eV | ||
| HOMO ● | None | 2 | -5.757 eV | ||
| HOMO-1 | None | 2 | -6.828 eV | ||
| HOMO-2 | None | 2 | -7.429 eV | ||
| HOMO-3 | None | 2 | -7.704 eV | ||
| HOMO-4 | None | 2 | -7.923 eV | ||
| HOMO-5 | None | 2 | -8.506 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -29193.22
Code NWChem 7.3.1
Author Amir Kleiner
Date 2026-08-17 16:08:15
Added 2026-08-18 09:41:13
Legacy ID None
System
Full Name Tetracene-maleic-anhydride outer-ring short-direction
Short Name 4A-MAD_os
Formula C22H14O3
Mass 326.4 u
Point Group
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1021 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries