REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1 | 0 | -1.277 eV | ||
| LUMO+2 | B3 | 0 | -1.501 eV | ||
| LUMO+1 | B1 | 0 | -2.037 eV | ||
| LUMO ● | B2 | 0 | -3.661 eV | ||
| HOMO ● | A1 | 2 | -7.158 eV | ||
| HOMO-1 | B2 | 2 | -7.166 eV | ||
| HOMO-2 | A1 | 2 | -7.268 eV | ||
| HOMO-3 | B2 | 2 | -7.356 eV | ||
| HOMO-4 | A1 | 2 | -7.382 eV | ||
| HOMO-5 | B1 | 2 | -7.608 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -39231.38
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:15:52
Added 2026-07-23 15:46:29
Legacy ID 478
System
Full Name Dipyridyl-naphthalenetetracarboxydiimide
Short Name DPNDI
Formula C24H12N4O4
Mass 420.4 u
Point Group D2
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 |
|---|---|---|---|---|---|---|---|
| 467 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 478 | |
| 821 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 948 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries