REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2 | 0 | 0.323 eV | ||
| LUMO+2 | B3 | 0 | 0.150 eV | ||
| LUMO+1 | A1 | 0 | -0.119 eV | ||
| LUMO ● | B1 | 0 | -0.175 eV | ||
| HOMO ● | B3 | 2 | -6.501 eV | ||
| HOMO-1 | B2 | 2 | -6.665 eV | ||
| HOMO-2 | B1 | 2 | -6.787 eV | ||
| HOMO-3 | A1 | 2 | -6.796 eV | ||
| HOMO-4 | A1 | 2 | -8.993 eV | ||
| HOMO-5 | B1 | 2 | -9.174 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -12606.81
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:36:40
Added 2026-07-23 15:45:44
Legacy ID 341
System
Full Name Biphenyl_twist80
Short Name 2P_twist80
Formula C12H10
Mass 154.2 u
Point Group D2
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 |
|---|---|---|---|---|---|---|---|
| 336 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 341 | |
| 346 | 6-31G* | NWChem | -1.0 | 0.5 | 351 |
Input File
Output File
Coefficients
Serving Binaries