REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2u | 0 | 2.290 eV | ||
| LUMO+2 | B3u | 0 | 2.259 eV | ||
| LUMO+1 | Ag | 0 | 1.513 eV | ||
| LUMO ● | B3g | 0 | -0.034 eV | ||
| HOMO ● | B1u | 2 | -7.632 eV | ||
| HOMO-1 | B1g | 2 | -9.768 eV | ||
| HOMO-2 | Ag | 2 | -11.604 eV | ||
| HOMO-3 | B3u | 2 | -12.897 eV | ||
| HOMO-4 | B2u | 2 | -15.882 eV | ||
| HOMO-5 | Ag | 2 | -20.836 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -2139.45
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 19:49:16
Added 2026-08-04 08:37:11
Legacy ID None
System
Full Name Ethylene
Short Name t-2A
Formula C2H4
Mass 28.1 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 236 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 237 | |
| 829 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1013 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 256 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 257 | |
| 246 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 247 |
Input File
Output File
Coefficients
Serving Binaries