REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | 1.214 eV | ||
| LUMO+2 | Au | 0 | 0.361 eV | ||
| LUMO+1 | B2g | 0 | -0.206 eV | ||
| LUMO ● | B1u | 0 | -0.969 eV | ||
| HOMO ● | B3g | 2 | -5.828 eV | ||
| HOMO-1 | Au | 2 | -6.675 eV | ||
| HOMO-2 | B2g | 2 | -6.841 eV | ||
| HOMO-3 | B1u | 2 | -7.693 eV | ||
| HOMO-4 | B1g | 2 | -8.800 eV | ||
| HOMO-5 | Ag | 2 | -9.271 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -12606.79
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:33:16
Added 2026-07-23 15:45:42
Legacy ID 322
System
Full Name Biphenyl_1.44
Short Name 2P_1.44
Formula C12H10
Mass 154.2 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 317 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 322 |
Input File
Output File
Coefficients
Serving Binaries