REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1 | 0 | -0.157 eV | ||
| LUMO+2 | B1 | 0 | -0.290 eV | ||
| LUMO+1 | A2 | 0 | -1.809 eV | ||
| LUMO ● | B1 | 0 | -2.114 eV | ||
| HOMO ● | B1 | 2 | -5.667 eV | ||
| HOMO-1 | A2 | 2 | -5.704 eV | ||
| HOMO-2 | B1 | 2 | -7.164 eV | ||
| HOMO-3 | B2 | 2 | -7.569 eV | ||
| HOMO-4 | B1 | 2 | -7.635 eV | ||
| HOMO-5 | A2 | 2 | -7.728 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -23826.58
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:56:21
Added 2026-07-23 15:47:08
Legacy ID 571
System
Full Name Pyrene-NO2-NH2
Short Name pyrene-NO2-NH2
Formula C16H10N2O2
Mass 262.3 u
Point Group C2v
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 560 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 571 |
Input File
Output File
Coefficients
Serving Binaries