REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | 0.966 eV | ||
| LUMO+2 | Au | 0 | -0.125 eV | ||
| LUMO+1 | Bg | 0 | -1.321 eV | ||
| LUMO ● | Au | 0 | -2.487 eV | ||
| HOMO ● | Bg | 2 | -4.637 eV | ||
| HOMO-1 | Au | 2 | -5.679 eV | ||
| HOMO-2 | Bg | 2 | -6.681 eV | ||
| HOMO-3 | Au | 2 | -7.566 eV | ||
| HOMO-4 | Bg | 2 | -8.309 eV | ||
| HOMO-5 | Au | 2 | -8.899 eV |
Calculation
XC Functional HSE06
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -16867.43
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:24:06
Added 2026-07-23 15:45:14
Legacy ID 264
System
Full Name Hexadecaoctaene
Short Name t-16A
Formula C16H18
Mass 210.3 u
Point Group C2h
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 243 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 244 | |
| 836 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 956 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 263 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 264 | |
| 253 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 254 |
Input File
Output File
Coefficients
Serving Binaries