REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | -0.754 eV | ||
| LUMO+2 | A2 | 0 | -1.124 eV | ||
| LUMO+1 | B1 | 0 | -1.602 eV | ||
| LUMO ● | B1 | 0 | -2.654 eV | ||
| HOMO ● | B1 | 2 | -5.374 eV | ||
| HOMO-1 | B1 | 2 | -6.422 eV | ||
| HOMO-2 | A2 | 2 | -7.068 eV | ||
| HOMO-3 | A2 | 2 | -7.223 eV | ||
| HOMO-4 | A2 | 2 | -7.381 eV | ||
| HOMO-5 | B1 | 2 | -7.467 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -32264.12
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-08-21 14:21:11
Added 2026-08-21 12:36:15
Legacy ID None
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