REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.729 eV | ||
| LUMO+2 | None | 0 | -0.938 eV | ||
| LUMO+1 | None | 0 | -1.108 eV | ||
| LUMO ● | None | 0 | -2.157 eV | ||
| HOMO ● | None | 2 | -5.753 eV | ||
| HOMO-1 | None | 2 | -6.777 eV | ||
| HOMO-2 | None | 2 | -7.227 eV | ||
| HOMO-3 | None | 2 | -7.281 eV | ||
| HOMO-4 | None | 2 | -7.429 eV | ||
| HOMO-5 | None | 2 | -7.910 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -33375.91
Code NWChem 7.3.1
Author Amir Kleiner
Date 2026-08-18 11:04:44
Added 2026-08-19 08:22:25
Legacy ID None
System
Full Name Pentacene-maleic-anhydride inner-ring short-direction
Short Name 5A-MAD_is
Formula C26H16O3
Mass 376.4 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 |
|---|---|---|---|---|---|---|---|
| 1026 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries