REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | -0.013 eV | ||
| LUMO+2 | B1 | 0 | -0.437 eV | ||
| LUMO+1 | A2 | 0 | -0.553 eV | ||
| LUMO ● | B1 | 0 | -2.165 eV | ||
| HOMO ● | B1 | 2 | -5.511 eV | ||
| HOMO-1 | A2 | 2 | -7.079 eV | ||
| HOMO-2 | A2 | 2 | -7.280 eV | ||
| HOMO-3 | B1 | 2 | -7.385 eV | ||
| HOMO-4 | B2 | 2 | -7.501 eV | ||
| HOMO-5 | A1 | 2 | -7.980 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -19677.80
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:15:09
Added 2026-07-23 15:46:28
Legacy ID 474
System
Full Name 4-Amino-4'-nitrobiphenyl
Short Name ANBP
Formula C12H10N2O2
Mass 214.2 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 |
|---|---|---|---|---|---|---|---|
| 463 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 474 | |
| 1078 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 464 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 475 |
Input File
Output File
Coefficients
Serving Binaries