REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3 | 0 | 0.664 eV | ||
| LUMO+2 | B2 | 0 | 0.108 eV | ||
| LUMO+1 | A1 | 0 | 0.008 eV | ||
| LUMO ● | B1 | 0 | -0.574 eV | ||
| HOMO ● | B3 | 2 | -6.164 eV | ||
| HOMO-1 | B2 | 2 | -6.725 eV | ||
| HOMO-2 | A1 | 2 | -6.761 eV | ||
| HOMO-3 | B1 | 2 | -7.238 eV | ||
| HOMO-4 | A1 | 2 | -9.064 eV | ||
| HOMO-5 | B1 | 2 | -9.076 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -12606.89
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:36:10
Added 2026-07-23 15:45:44
Legacy ID 338
System
Full Name Biphenyl_twist50
Short Name 2P_twist50
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 |
|---|---|---|---|---|---|---|---|
| 333 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 338 | |
| 343 | 6-31G* | NWChem | -1.0 | 0.5 | 348 |
Input File
Output File
Coefficients
Serving Binaries