REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bg | 0 | 2.089 eV | ||
| LUMO+2 | Au | 0 | 0.956 eV | ||
| LUMO+1 | Bg | 0 | -0.479 eV | ||
| LUMO ● | Au | 0 | -1.989 eV | ||
| HOMO ● | Bg | 2 | -4.969 eV | ||
| HOMO-1 | Au | 2 | -6.297 eV | ||
| HOMO-2 | Bg | 2 | -7.475 eV | ||
| HOMO-3 | Au | 2 | -8.426 eV | ||
| HOMO-4 | Bg | 2 | -9.129 eV | ||
| HOMO-5 | Ag | 2 | -9.408 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -12669.92
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:20:26
Added 2026-07-23 15:45:12
Legacy ID 242
System
Full Name Dodecahexaene
Short Name t-12A
Formula C12H14
Mass 158.2 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 |
|---|---|---|---|---|---|---|---|
| 241 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 242 | |
| 834 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 954 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 261 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 262 | |
| 251 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 252 |
Input File
Output File
Coefficients
Serving Binaries