REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | 1.615 eV | ||
| LUMO+2 | Bg | 0 | 0.498 eV | ||
| LUMO+1 | Au | 0 | -0.802 eV | ||
| LUMO ● | Bg | 0 | -2.122 eV | ||
| HOMO ● | Au | 2 | -4.844 eV | ||
| HOMO-1 | Bg | 2 | -6.020 eV | ||
| HOMO-2 | Au | 2 | -7.100 eV | ||
| HOMO-3 | Bg | 2 | -8.013 eV | ||
| HOMO-4 | Au | 2 | -8.741 eV | ||
| HOMO-5 | Bg | 2 | -9.277 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -14776.24
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:20:36
Added 2026-07-23 15:45:12
Legacy ID 243
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
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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