REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | 1.137 eV | ||
| LUMO+2 | Bu | 0 | 1.098 eV | ||
| LUMO+1 | Au | 0 | -0.318 eV | ||
| LUMO ● | Bg | 0 | -2.040 eV | ||
| HOMO ● | Au | 2 | -5.369 eV | ||
| HOMO-1 | Bg | 2 | -6.891 eV | ||
| HOMO-2 | Au | 2 | -8.178 eV | ||
| HOMO-3 | Bg | 2 | -9.141 eV | ||
| HOMO-4 | Ag | 2 | -9.485 eV | ||
| HOMO-5 | Bu | 2 | -9.619 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -10560.65
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:39:55
Legacy ID None
System
Full Name Decapentaene
Short Name t-10A
Formula C10H12
Mass 132.2 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 |
|---|---|---|---|---|---|---|---|
| 240 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 241 | |
| 833 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 953 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 260 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 261 | |
| 250 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 251 |
Input File
Output File
Coefficients
Serving Binaries