REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 0.340 eV | ||
| LUMO+2 | E | 0 | -0.017 eV | ||
| LUMO+1 | E | 0 | -0.017 eV | ||
| LUMO ● | B1 | 0 | -0.127 eV | ||
| HOMO ● | E | 2 | -6.639 eV | ||
| HOMO-1 | E | 2 | -6.639 eV | ||
| HOMO-2 | A2 | 2 | -6.661 eV | ||
| HOMO-3 | B1 | 2 | -6.798 eV | ||
| HOMO-4 | A1 | 2 | -8.988 eV | ||
| HOMO-5 | E | 2 | -9.203 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -12606.80
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:36:49
Added 2026-07-23 15:45:44
Legacy ID 342
System
Full Name Biphenyl_twist90
Short Name 2P_twist90
Formula C12H10
Mass 154.2 u
Point Group D2d
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 337 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 342 | |
| 347 | 6-31G* | NWChem | -1.0 | 0.5 | 352 |
Input File
Output File
Coefficients
Serving Binaries