REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -0.686 eV | ||
| LUMO+2 | B3g | 0 | -1.475 eV | ||
| LUMO+1 | B1u | 0 | -2.308 eV | ||
| LUMO ● | B3g | 0 | -3.093 eV | ||
| HOMO ● | Au | 2 | -4.009 eV | ||
| HOMO-1 | B2g | 2 | -4.720 eV | ||
| HOMO-2 | Au | 2 | -5.457 eV | ||
| HOMO-3 | B2g | 2 | -6.148 eV | ||
| HOMO-4 | B1u | 2 | -6.330 eV | ||
| HOMO-5 | Au | 2 | -6.768 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -43944.53
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:34:50
Added 2026-07-23 15:46:40
Legacy ID 510
System
Full Name Decacene
Short Name 10A
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 |
|---|---|---|---|---|---|---|---|
| 499 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 510 | |
| 512 | 6-31G* | NWChem | 0.0 | 1.0 | 523 | ||
| 738 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 869 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries