REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bu | 0 | 1.669 eV | ||
| LUMO+2 | Ag | 0 | 1.659 eV | ||
| LUMO+1 | Bg | 0 | 1.659 eV | ||
| LUMO ● | Au | 0 | -0.922 eV | ||
| HOMO ● | Bg | 2 | -6.487 eV | ||
| HOMO-1 | Au | 2 | -8.961 eV | ||
| HOMO-2 | Ag | 2 | -9.444 eV | ||
| HOMO-3 | Bu | 2 | -10.549 eV | ||
| HOMO-4 | Ag | 2 | -10.811 eV | ||
| HOMO-5 | Ag | 2 | -12.653 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -4243.52
Code Orca 6.1.1
Author Peter Puschnig
Date 2026-08-17 12:25:49
Added 2026-08-17 18:46:45
Legacy ID None
System
Full Name Butadiene
Short Name t-4A
PubChem CID 7845
Formula C4H6
Mass 54.1 u
Point Group C2h
Orientation yx
Aliases
1,3 butadiene
1,3-butadien
1,3-Butadiene
alpha, gamma-butadiene
Buta-1,3-dien
buta-1,3-diene
Butadien
Butadiene, 1,3-
Erythrene
Vinylethylene
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