REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 3.422 eV | ||
| LUMO+2 | Bu | 0 | 3.147 eV | ||
| LUMO+1 | Bg | 0 | 2.326 eV | ||
| LUMO ● | Au | 0 | -0.611 eV | ||
| HOMO ● | Bg | 2 | -6.230 eV | ||
| HOMO-1 | Au | 2 | -8.701 eV | ||
| HOMO-2 | Ag | 2 | -9.369 eV | ||
| HOMO-3 | Bu | 2 | -10.474 eV | ||
| HOMO-4 | Ag | 2 | -10.647 eV | ||
| HOMO-5 | Ag | 2 | -12.494 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -4244.67
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:19:52
Added 2026-07-23 15:45:12
Legacy ID 238
System
Full Name Butadiene
Short Name t-4A
Formula C4H6
Mass 54.1 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 |
|---|---|---|---|---|---|---|---|
| 237 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 238 | |
| 830 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1014 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 257 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 258 | |
| 247 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 248 |
Input File
Output File
Coefficients
Serving Binaries