REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2 | 0 | 6.408 eV | ||
| LUMO+2 | B3 | 0 | 4.653 eV | ||
| LUMO+1 | B1 | 0 | 4.330 eV | ||
| LUMO ● | B2 | 0 | 4.323 eV | ||
| HOMO ● | A1 | 1 | 3.223 eV | ||
| HOMO-1 | B3 | 1 | -2.059 eV | ||
| HOMO-2 | B2 | 1 | -2.295 eV | ||
| HOMO-3 | B1 | 1 | -2.331 eV | ||
| HOMO-4 | A1 | 1 | -2.446 eV | ||
| HOMO-5 | A1 | 1 | -4.439 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge -1.0
Spin 0.5
Total Energy [eV] -12605.26
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:38:42
Added 2026-07-23 15:45:45
Legacy ID 351
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