REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -0.073 eV | ||
| LUMO+2 | Bg | 0 | -0.968 eV | ||
| LUMO+1 | Au | 0 | -1.912 eV | ||
| LUMO ● | Bg | 0 | -2.818 eV | ||
| HOMO ● | Au | 2 | -4.221 eV | ||
| HOMO-1 | Bg | 2 | -5.034 eV | ||
| HOMO-2 | Au | 2 | -5.823 eV | ||
| HOMO-3 | Bg | 2 | -6.536 eV | ||
| HOMO-4 | Au | 2 | -7.157 eV | ||
| HOMO-5 | Bg | 2 | -7.678 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -18963.15
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:22:35
Added 2026-07-23 15:45:13
Legacy ID 255
System
Full Name Octadecanonaene
Short Name t-18A
Formula C18H20
Mass 236.4 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 |
|---|---|---|---|---|---|---|---|
| 244 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 245 | |
| 837 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 957 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 264 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 265 | |
| 254 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 255 |
Input File
Output File
Coefficients
Serving Binaries