REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2g | 0 | -0.567 eV | ||
| LUMO+2 | Ag | 0 | -2.028 eV | ||
| LUMO+1 | B2u | 0 | -2.040 eV | ||
| LUMO ● | B1u | 0 | -2.198 eV | ||
| HOMO ● | B3g | 2 | -3.969 eV | ||
| HOMO-1 | Ag | 2 | -5.742 eV | ||
| HOMO-2 | B2u | 2 | -5.747 eV | ||
| HOMO-3 | Au | 2 | -5.762 eV | ||
| HOMO-4 | B1u | 2 | -5.843 eV | ||
| HOMO-5 | Au | 2 | -6.136 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -118498.63
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 12:58:28
Added 2026-07-23 15:46:13
Legacy ID 418
System
Full Name Bisanthene+2Cu
Short Name bisanthene+2Cu
Formula C28H12Cu2
Mass 475.5 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 408 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 418 | |
| 406 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 416 |
Input File
Output File
Coefficients
Serving Binaries