REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | -0.363 eV | ||
| LUMO+2 | Au | 0 | -1.195 eV | ||
| LUMO+1 | Bg | 0 | -2.055 eV | ||
| LUMO ● | Au | 0 | -2.871 eV | ||
| HOMO ● | Bg | 2 | -4.173 eV | ||
| HOMO-1 | Au | 2 | -4.910 eV | ||
| HOMO-2 | Bg | 2 | -5.638 eV | ||
| HOMO-3 | Au | 2 | -6.308 eV | ||
| HOMO-4 | Bg | 2 | -6.905 eV | ||
| HOMO-5 | Au | 2 | -7.421 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -21066.68
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:22:47
Added 2026-07-23 15:45:14
Legacy ID 256
System
Full Name Icosadecaene
Short Name t-20A
Formula C20H22
Mass 262.4 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 245 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 246 | |
| 838 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 958 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 265 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 266 | |
| 255 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 256 |
Input File
Output File
Coefficients
Serving Binaries