REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1 | 0 | -0.584 eV | ||
| LUMO+2 | B2 | 0 | -0.595 eV | ||
| LUMO+1 | B2 | 0 | -0.959 eV | ||
| LUMO ● | A1 | 0 | -2.745 eV | ||
| HOMO ● | B1 | 2 | -4.554 eV | ||
| HOMO-1 | A2 | 2 | -6.263 eV | ||
| HOMO-2 | A1 | 2 | -6.664 eV | ||
| HOMO-3 | A2 | 2 | -6.850 eV | ||
| HOMO-4 | B2 | 2 | -6.985 eV | ||
| HOMO-5 | B1 | 2 | -7.402 eV |
Calculation
XC Functional PBE0
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -29231.03
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:18:05
Added 2026-07-23 15:46:30
Legacy ID 485
System
Full Name Bisanthene_Cu110
Short Name bisanthene_Cu110
Formula C28H14
Mass 350.4 u
Point Group C2v
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 476 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 487 | |
| 472 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 483 | |
| 478 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 489 | |
| 460 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 471 | |
| 474 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 485 |
Input File
Output File
Coefficients
Serving Binaries