REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bu | 0 | 1.009 eV | ||
| LUMO+2 | Bg | 0 | 0.236 eV | ||
| LUMO+1 | Au | 0 | -1.030 eV | ||
| LUMO ● | Bg | 0 | -2.335 eV | ||
| HOMO ● | Au | 2 | -5.073 eV | ||
| HOMO-1 | Bg | 2 | -6.250 eV | ||
| HOMO-2 | Au | 2 | -7.333 eV | ||
| HOMO-3 | Bg | 2 | -8.249 eV | ||
| HOMO-4 | Au | 2 | -8.981 eV | ||
| HOMO-5 | Ag | 2 | -9.500 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -14772.11
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:39:57
Legacy ID None
System
Full Name Tetradecaheptaene
Short Name t-14A
Formula C14H16
Mass 184.3 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 |
|---|---|---|---|---|---|---|---|
| 242 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 243 | |
| 835 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 955 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 262 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 263 | |
| 252 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 253 |
Input File
Output File
Coefficients
Serving Binaries