REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2g | 0 | -0.484 eV | ||
| LUMO+2 | B1u | 0 | -0.881 eV | ||
| LUMO+1 | B3g | 0 | -1.702 eV | ||
| LUMO ● | B1u | 0 | -2.541 eV | ||
| HOMO ● | B3g | 1 | -4.196 eV | ||
| HOMO-1 | Au | 1 | -4.362 eV | ||
| HOMO-2 | B2g | 1 | -4.893 eV | ||
| HOMO-3 | Au | 1 | -5.622 eV | ||
| HOMO-4 | B2g | 1 | -6.286 eV | ||
| HOMO-5 | B1u | 1 | -6.355 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 1.0
Total Energy [eV] -43944.69
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:43:48
Added 2026-07-23 15:46:54
Legacy ID 540
System
Full Name Decacene (triplet)
Short Name 10A_triplet
Formula C42H24
Mass 528.7 u
Point Group D2h
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 529 | B3LYP | 6-31G* | NWChem | 0.0 | 1.0 | 540 |
Input File
Output File
Coefficients
Serving Binaries