REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | 1.116 eV | ||
| LUMO+2 | Au | 0 | 0.333 eV | ||
| LUMO+1 | B2g | 0 | -0.185 eV | ||
| LUMO ● | B1u | 0 | -0.899 eV | ||
| HOMO ● | B3g | 2 | -5.910 eV | ||
| HOMO-1 | Au | 2 | -6.688 eV | ||
| HOMO-2 | B2g | 2 | -6.837 eV | ||
| HOMO-3 | B1u | 2 | -7.619 eV | ||
| HOMO-4 | B1g | 2 | -8.859 eV | ||
| HOMO-5 | Ag | 2 | -9.187 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -12606.85
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:35:24
Added 2026-07-23 15:45:43
Legacy ID 333
System
Full Name Biphenyl_twist00
Short Name 2P_twist00
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 |
|---|---|---|---|---|---|---|---|
| 328 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 333 | |
| 338 | 6-31G* | NWChem | -1.0 | 0.5 | 343 |
Input File
Output File
Coefficients
Serving Binaries