REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3 | 0 | 0.814 eV | ||
| LUMO+2 | A1 | 0 | 0.084 eV | ||
| LUMO+1 | B2 | 0 | 0.012 eV | ||
| LUMO ● | B1 | 0 | -0.682 eV | ||
| HOMO ● | B3 | 2 | -6.079 eV | ||
| HOMO-1 | A1 | 2 | -6.742 eV | ||
| HOMO-2 | B2 | 2 | -6.756 eV | ||
| HOMO-3 | B1 | 2 | -7.367 eV | ||
| HOMO-4 | B1 | 2 | -9.029 eV | ||
| HOMO-5 | A1 | 2 | -9.099 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -12606.91
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:36:01
Added 2026-07-23 15:45:44
Legacy ID 337
System
Full Name Biphenyl_twist40
Short Name 2P_twist40
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 |
|---|---|---|---|---|---|---|---|
| 332 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 337 | |
| 342 | 6-31G* | NWChem | -1.0 | 0.5 | 347 |
Input File
Output File
Coefficients
Serving Binaries