REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | -0.312 eV | ||
| LUMO+2 | A2 | 0 | -0.687 eV | ||
| LUMO+1 | B1 | 0 | -1.308 eV | ||
| LUMO ● | B1 | 0 | -2.403 eV | ||
| HOMO ● | B1 | 2 | -5.096 eV | ||
| HOMO-1 | B1 | 2 | -6.150 eV | ||
| HOMO-2 | A2 | 2 | -6.778 eV | ||
| HOMO-3 | A2 | 2 | -6.915 eV | ||
| HOMO-4 | A2 | 2 | -7.094 eV | ||
| HOMO-5 | B1 | 2 | -7.185 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -32252.15
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:03:13
Added 2026-07-23 15:46:17
Legacy ID 434
System
Full Name 4-Amino-4'-nitroquaterphenyl
Short Name ANQP
Formula C24H18N2O2
Mass 366.4 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 |
|---|---|---|---|---|---|---|---|
| 424 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 434 | |
| 1065 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1068 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 1080 | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries