REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 1.045 eV | ||
| LUMO+2 | A1 | 0 | 0.906 eV | ||
| LUMO+1 | B2 | 0 | 0.354 eV | ||
| LUMO ● | A2 | 0 | -3.400 eV | ||
| HOMO ● | B1 | 2 | -8.428 eV | ||
| HOMO-1 | A1 | 2 | -9.183 eV | ||
| HOMO-2 | B2 | 2 | -9.321 eV | ||
| HOMO-3 | B2 | 2 | -9.737 eV | ||
| HOMO-4 | A1 | 2 | -11.697 eV | ||
| HOMO-5 | A2 | 2 | -11.921 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -10324.94
Code NWChem 7.3.1
Author Amir Kleiner
Date 2026-08-17 13:37:59
Added 2026-08-19 08:28:33
Legacy ID None
System
Full Name Maleic anhydride
Short Name MAD
Formula C4H2O3
Mass 98.1 u
Point Group C2v
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1029 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries